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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2058Gfrag-1e23e90a/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAGGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -277.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976217 (E_RNA) where: Base-Base interactions energy: -1.340 where: short stacking energy: -1.340 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -432.108919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.108919 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -191.988 Base-Backbone interact. energy: -0.242 local terms energy: -227.691148 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -54.978 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -378.368871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368871 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.027 local terms energy: -209.550102 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -361.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934789 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.191 local terms energy: -189.362507 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -335.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.148775 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.391 local terms energy: -181.723014 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -302.067074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067074 (E_RNA) where: Base-Base interactions energy: -129.472 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.592 local terms energy: -172.002935 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -27.423 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -282.250693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.250693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250693 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.344 local terms energy: -170.738886 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -278.143875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.143875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.143875 (E_RNA) where: Base-Base interactions energy: -7.447 where: short stacking energy: -7.447 Base-Backbone interact. energy: -0.000 local terms energy: -270.696658 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -58.888 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -277.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331194 (E_RNA) where: Base-Base interactions energy: -4.422 where: short stacking energy: -4.422 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -277.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.330314 (E_RNA) where: Base-Base interactions energy: -4.421 where: short stacking energy: -4.421 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -277.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.329367 (E_RNA) where: Base-Base interactions energy: -4.420 where: short stacking energy: -4.420 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -446.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.536984 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -188.705 Base-Backbone interact. energy: 2.689 local terms energy: -218.666727 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -415.255459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.255459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.255459 (E_RNA) where: Base-Base interactions energy: -215.927 where: short stacking energy: -150.324 Base-Backbone interact. energy: -1.720 local terms energy: -197.609163 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -35.517 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -361.575344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.575344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575344 (E_RNA) where: Base-Base interactions energy: -170.177 where: short stacking energy: -123.396 Base-Backbone interact. energy: 0.062 local terms energy: -191.461003 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -34.976 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -388.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.497618 (E_RNA) where: Base-Base interactions energy: -212.949 where: short stacking energy: -120.820 Base-Backbone interact. energy: -1.174 local terms energy: -174.374258 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -315.237280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.237280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.237280 (E_RNA) where: Base-Base interactions energy: -142.967 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.811 local terms energy: -171.459016 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -23.989 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -281.076681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.076681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.076681 (E_RNA) where: Base-Base interactions energy: -123.050 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.908 local terms energy: -157.118009 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -350.049276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049276 (E_RNA) where: Base-Base interactions energy: -204.179 where: short stacking energy: -90.898 Base-Backbone interact. energy: -1.968 local terms energy: -143.902929 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -280.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292333 (E_RNA) where: Base-Base interactions energy: -135.915 where: short stacking energy: -98.062 Base-Backbone interact. energy: 0.911 local terms energy: -145.288930 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -10.673 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -241.004362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.004362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.004362 (E_RNA) where: Base-Base interactions energy: -102.241 where: short stacking energy: -74.681 Base-Backbone interact. energy: -1.302 local terms energy: -137.462028 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -2.451 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -260.108721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108721 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -61.946 Base-Backbone interact. energy: 0.832 local terms energy: -122.299585 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: 12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -482.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.352037 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -177.508 Base-Backbone interact. energy: -1.184 local terms energy: -219.884992 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -480.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612359 (E_RNA) where: Base-Base interactions energy: -276.793 where: short stacking energy: -171.665 Base-Backbone interact. energy: 0.058 local terms energy: -203.877786 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -440.634496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.634496 (E_RNA) where: Base-Base interactions energy: -250.683 where: short stacking energy: -149.646 Base-Backbone interact. energy: -1.308 local terms energy: -188.643859 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -458.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955472 (E_RNA) where: Base-Base interactions energy: -273.924 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.653 local terms energy: -184.379311 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -23.273 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -362.279703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279703 (E_RNA) where: Base-Base interactions energy: -183.166 where: short stacking energy: -116.958 Base-Backbone interact. energy: -1.561 local terms energy: -177.553015 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -287.544242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.544242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.544242 (E_RNA) where: Base-Base interactions energy: -132.298 where: short stacking energy: -89.424 Base-Backbone interact. energy: 1.968 local terms energy: -157.215089 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -21.988 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -355.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.293589 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -80.247 Base-Backbone interact. energy: -1.799 local terms energy: -157.903870 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -341.568082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.568082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.568082 (E_RNA) where: Base-Base interactions energy: -191.876 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.154 local terms energy: -149.538601 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -248.195881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.195881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.195881 (E_RNA) where: Base-Base interactions energy: -123.840 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.440 local terms energy: -123.915910 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: 3.251 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -214.908537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908537 (E_RNA) where: Base-Base interactions energy: -90.124 where: short stacking energy: -53.952 Base-Backbone interact. energy: -1.393 local terms energy: -123.391422 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: 7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -521.055145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055145 (E_RNA) where: Base-Base interactions energy: -289.707 where: short stacking energy: -188.708 Base-Backbone interact. energy: 1.403 local terms energy: -232.751212 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -513.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.236786 (E_RNA) where: Base-Base interactions energy: -296.540 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.387 local terms energy: -216.310134 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -48.697 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -439.030982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.030982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.030982 (E_RNA) where: Base-Base interactions energy: -248.661 where: short stacking energy: -144.486 Base-Backbone interact. energy: 1.191 local terms energy: -191.561562 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -472.351829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.351829 (E_RNA) where: Base-Base interactions energy: -300.758 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.770 local terms energy: -170.823384 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -411.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.370949 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.322 local terms energy: -173.610812 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -16.131 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -440.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.990131 (E_RNA) where: Base-Base interactions energy: -249.315 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.158 local terms energy: -191.517761 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -28.333 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -292.286100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.286100 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -89.861 Base-Backbone interact. energy: -1.253 local terms energy: -139.870779 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -323.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976160 (E_RNA) where: Base-Base interactions energy: -171.428 where: short stacking energy: -98.502 Base-Backbone interact. energy: 1.168 local terms energy: -153.716667 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -14.480 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -289.639123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.639123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.639123 (E_RNA) where: Base-Base interactions energy: -153.913 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.236 local terms energy: -135.489908 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -4.853 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -217.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.918730 (E_RNA) where: Base-Base interactions energy: -81.925 where: short stacking energy: -65.147 Base-Backbone interact. energy: 1.319 local terms energy: -137.312756 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.972 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -509.764347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764347 (E_RNA) where: Base-Base interactions energy: -294.667 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.153 local terms energy: -214.944418 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -562.316086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316086 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -177.599 Base-Backbone interact. energy: 0.197 local terms energy: -202.383327 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -528.276126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276126 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -168.662 Base-Backbone interact. energy: -2.831 local terms energy: -199.383505 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -35.165 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -464.452423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.452423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452423 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.964 local terms energy: -185.365558 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -38.987 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.263920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.263920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263920 (E_RNA) where: Base-Base interactions energy: -289.553 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.914 local terms energy: -193.797688 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -40.969 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -359.927971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927971 (E_RNA) where: Base-Base interactions energy: -178.020 where: short stacking energy: -106.676 Base-Backbone interact. energy: 2.369 local terms energy: -184.277611 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -416.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.856768 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -144.269 Base-Backbone interact. energy: -1.015 local terms energy: -171.567655 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -287.637989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.637989 (E_RNA) where: Base-Base interactions energy: -154.830 where: short stacking energy: -84.250 Base-Backbone interact. energy: 4.240 local terms energy: -137.047806 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -311.431927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431927 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -95.478 Base-Backbone interact. energy: 0.333 local terms energy: -156.443965 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -8.945 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -213.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.209745 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -64.814 Base-Backbone interact. energy: -1.365 local terms energy: -144.693453 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -542.314553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314553 (E_RNA) where: Base-Base interactions energy: -328.710 where: short stacking energy: -169.069 Base-Backbone interact. energy: 1.707 local terms energy: -215.311905 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -574.586099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586099 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -166.256 Base-Backbone interact. energy: -2.383 local terms energy: -229.859079 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -511.486859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.486859 (E_RNA) where: Base-Base interactions energy: -328.350 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.544 local terms energy: -181.593179 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -492.569673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.569673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569673 (E_RNA) where: Base-Base interactions energy: -294.480 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.947 local terms energy: -197.142238 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -447.539086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.539086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.539086 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.853 local terms energy: -175.037717 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -360.412921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.412921 (E_RNA) where: Base-Base interactions energy: -195.056 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.793 local terms energy: -164.564040 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -375.309489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.309489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.309489 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.335 local terms energy: -166.488772 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -11.985 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -345.575024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575024 (E_RNA) where: Base-Base interactions energy: -194.133 where: short stacking energy: -109.064 Base-Backbone interact. energy: 0.833 local terms energy: -152.275386 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -258.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.372699 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -72.063 Base-Backbone interact. energy: -1.495 local terms energy: -132.928348 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: 4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -276.524211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.524211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524211 (E_RNA) where: Base-Base interactions energy: -142.390 where: short stacking energy: -79.925 Base-Backbone interact. energy: -1.858 local terms energy: -132.276556 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -607.886215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886215 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -218.326 Base-Backbone interact. energy: 1.303 local terms energy: -233.672878 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -575.988444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988444 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.941 local terms energy: -199.683978 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -557.899143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899143 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -164.517 Base-Backbone interact. energy: -1.208 local terms energy: -186.419504 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -37.289 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -499.289568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289568 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -157.467 Base-Backbone interact. energy: -1.474 local terms energy: -180.437013 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -461.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404104 (E_RNA) where: Base-Base interactions energy: -274.855 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.199 local terms energy: -186.350006 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.807 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -336.584996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.584996 (E_RNA) where: Base-Base interactions energy: -166.065 where: short stacking energy: -121.560 Base-Backbone interact. energy: -1.906 local terms energy: -168.613673 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -370.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.207085 (E_RNA) where: Base-Base interactions energy: -197.627 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.063 local terms energy: -172.517357 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -17.687 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -371.326514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.326514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.326514 (E_RNA) where: Base-Base interactions energy: -211.714 where: short stacking energy: -98.797 Base-Backbone interact. energy: 1.102 local terms energy: -160.714497 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -23.693 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -369.380050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.380050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380050 (E_RNA) where: Base-Base interactions energy: -197.013 where: short stacking energy: -116.305 Base-Backbone interact. energy: 0.914 local terms energy: -173.280576 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -215.513410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.513410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.513410 (E_RNA) where: Base-Base interactions energy: -87.570 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.593 local terms energy: -127.350143 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -578.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155035 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -210.729 Base-Backbone interact. energy: -0.096 local terms energy: -219.211005 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -623.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.042648 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -175.728 Base-Backbone interact. energy: -2.205 local terms energy: -207.238159 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -50.132 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -560.083929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083929 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -170.120 Base-Backbone interact. energy: 0.254 local terms energy: -188.705419 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -520.029153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029153 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -185.765 Base-Backbone interact. energy: 0.824 local terms energy: -199.067341 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -38.579 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -471.022064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022064 (E_RNA) where: Base-Base interactions energy: -277.828 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.241 local terms energy: -192.952969 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -379.772190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.772190 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -117.920 Base-Backbone interact. energy: 0.043 local terms energy: -175.940071 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -357.732866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.732866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.732866 (E_RNA) where: Base-Base interactions energy: -209.378 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.715 local terms energy: -147.639501 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -401.383242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.383242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.383242 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -124.215 Base-Backbone interact. energy: -1.123 local terms energy: -175.214935 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -334.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.803552 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -101.121 Base-Backbone interact. energy: 0.021 local terms energy: -143.366659 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -233.456146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456146 (E_RNA) where: Base-Base interactions energy: -98.265 where: short stacking energy: -54.717 Base-Backbone interact. energy: -0.627 local terms energy: -134.564023 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -656.690046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.690046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.690046 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.863 local terms energy: -228.449840 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -48.768 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -564.654816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654816 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.100 local terms energy: -212.639456 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -616.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256643 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -188.041 Base-Backbone interact. energy: 2.236 local terms energy: -206.943949 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -503.529049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529049 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -150.027 Base-Backbone interact. energy: 2.145 local terms energy: -175.037675 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -467.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678609 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.451 local terms energy: -194.748221 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -411.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.857887 (E_RNA) where: Base-Base interactions energy: -222.772 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.356 local terms energy: -188.730738 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -400.603712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.603712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.603712 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -109.436 Base-Backbone interact. energy: 0.256 local terms energy: -163.578075 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -5.872 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -426.227611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.227611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.227611 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.204 local terms energy: -170.432014 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -24.785 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -317.118419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.118419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118419 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -90.669 Base-Backbone interact. energy: 3.351 local terms energy: -148.080830 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -27.902 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: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -202.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.981455 (E_RNA) where: Base-Base interactions energy: -65.186 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.293 local terms energy: -137.503141 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -673.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.988621 (E_RNA) where: Base-Base interactions energy: -452.070 where: short stacking energy: -194.697 Base-Backbone interact. energy: 3.588 local terms energy: -225.506399 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -669.361563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.361563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.361563 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -203.877 Base-Backbone interact. energy: -2.427 local terms energy: -224.355870 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -54.562 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -554.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519067 (E_RNA) where: Base-Base interactions energy: -328.408 where: short stacking energy: -179.664 Base-Backbone interact. energy: -0.511 local terms energy: -225.599591 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -51.369 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512014 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -148.182 Base-Backbone interact. energy: -1.426 local terms energy: -184.436176 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -442.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005922 (E_RNA) where: Base-Base interactions energy: -267.573 where: short stacking energy: -141.286 Base-Backbone interact. energy: 2.809 local terms energy: -177.242657 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -492.897471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.897471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.897471 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -151.284 Base-Backbone interact. energy: 0.358 local terms energy: -182.371044 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -390.829178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829178 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -125.173 Base-Backbone interact. energy: -1.038 local terms energy: -152.206001 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -383.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.990727 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -99.346 Base-Backbone interact. energy: 1.351 local terms energy: -152.949503 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -308.708878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.708878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.708878 (E_RNA) where: Base-Base interactions energy: -174.332 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.902 local terms energy: -133.474890 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -214.066721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.066721 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -55.808 Base-Backbone interact. energy: -0.530 local terms energy: -132.958587 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: 12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -683.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.604120 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -198.688 Base-Backbone interact. energy: -2.948 local terms energy: -232.770936 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -678.373376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.373376 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -196.472 Base-Backbone interact. energy: -2.456 local terms energy: -221.346554 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -51.726 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -535.570043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570043 (E_RNA) where: Base-Base interactions energy: -341.090 where: short stacking energy: -165.693 Base-Backbone interact. energy: -1.150 local terms energy: -193.329848 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -516.374176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.374176 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -161.584 Base-Backbone interact. energy: -1.785 local terms energy: -185.717991 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -451.560978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560978 (E_RNA) where: Base-Base interactions energy: -261.783 where: short stacking energy: -151.624 Base-Backbone interact. energy: 0.138 local terms energy: -189.915827 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.763418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.763418 (E_RNA) where: Base-Base interactions energy: -293.559 where: short stacking energy: -155.497 Base-Backbone interact. energy: 1.165 local terms energy: -190.369500 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -33.975 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -388.328962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.328962 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -117.837 Base-Backbone interact. energy: 2.012 local terms energy: -163.340542 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -409.098754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.098754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.098754 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -109.685 Base-Backbone interact. energy: 1.748 local terms energy: -174.444919 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -27.432 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -215.920354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.920354 (E_RNA) where: Base-Base interactions energy: -101.967 where: short stacking energy: -74.939 Base-Backbone interact. energy: 2.401 local terms energy: -116.354349 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: 3.896 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -352.139865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139865 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.650 local terms energy: -137.886161 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -695.216284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.216284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.216284 (E_RNA) where: Base-Base interactions energy: -473.906 where: short stacking energy: -190.583 Base-Backbone interact. energy: -2.716 local terms energy: -218.593616 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -669.868015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.868015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.868015 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -210.615 Base-Backbone interact. energy: -2.733 local terms energy: -225.417991 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -569.895414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895414 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.704 local terms energy: -198.493669 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -41.833 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -462.886694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.886694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.886694 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -144.992 Base-Backbone interact. energy: -1.375 local terms energy: -198.677221 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -490.118643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118643 (E_RNA) where: Base-Base interactions energy: -311.869 where: short stacking energy: -138.230 Base-Backbone interact. energy: -1.036 local terms energy: -177.213441 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.099594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099594 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.686 local terms energy: -184.755596 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -408.738008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.738008 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.611 local terms energy: -165.833311 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -341.747351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.747351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.747351 (E_RNA) where: Base-Base interactions energy: -188.551 where: short stacking energy: -93.244 Base-Backbone interact. energy: 1.785 local terms energy: -154.981001 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -238.107554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107554 (E_RNA) where: Base-Base interactions energy: -100.487 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.058 local terms energy: -137.562383 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -6.087 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -306.827425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.827425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.827425 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -89.168 Base-Backbone interact. energy: 2.864 local terms energy: -135.459042 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -709.869778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.869778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.869778 (E_RNA) where: Base-Base interactions energy: -477.714 where: short stacking energy: -211.091 Base-Backbone interact. energy: -3.000 local terms energy: -229.155357 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -53.198 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -704.713275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.713275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.713275 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -212.887 Base-Backbone interact. energy: -2.558 local terms energy: -243.281810 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -569.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908686 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -188.138 Base-Backbone interact. energy: -1.485 local terms energy: -224.823653 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -60.953 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -482.588491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.588491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588491 (E_RNA) where: Base-Base interactions energy: -299.541 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.802 local terms energy: -182.246293 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -503.418887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418887 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -153.640 Base-Backbone interact. energy: -1.052 local terms energy: -188.922921 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -26.846 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -481.178472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.178472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178472 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.707 local terms energy: -172.447118 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -441.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651170 (E_RNA) where: Base-Base interactions energy: -275.475 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.059 local terms energy: -166.116705 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -311.586003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.586003 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -96.768 Base-Backbone interact. energy: 1.338 local terms energy: -141.366104 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -342.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.047272 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.750 local terms energy: -155.179882 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -237.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120600 (E_RNA) where: Base-Base interactions energy: -104.037 where: short stacking energy: -53.473 Base-Backbone interact. energy: 0.994 local terms energy: -134.078368 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -707.388431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.388431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.388431 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -207.702 Base-Backbone interact. energy: -1.553 local terms energy: -224.958269 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -693.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.218297 (E_RNA) where: Base-Base interactions energy: -456.868 where: short stacking energy: -201.766 Base-Backbone interact. energy: -0.595 local terms energy: -235.755188 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -555.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064594 (E_RNA) where: Base-Base interactions energy: -346.389 where: short stacking energy: -178.063 Base-Backbone interact. energy: -1.571 local terms energy: -207.104895 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824851 (E_RNA) where: Base-Base interactions energy: -340.941 where: short stacking energy: -147.350 Base-Backbone interact. energy: 0.468 local terms energy: -184.351573 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.419324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419324 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -125.584 Base-Backbone interact. energy: -1.872 local terms energy: -184.670510 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -24.942 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -494.419993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419993 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.972 local terms energy: -170.573557 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.015 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -424.768543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.768543 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.453 local terms energy: -180.538050 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -331.854513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854513 (E_RNA) where: Base-Base interactions energy: -183.316 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.953 local terms energy: -147.586169 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -13.869 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -305.748630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748630 (E_RNA) where: Base-Base interactions energy: -172.061 where: short stacking energy: -91.861 Base-Backbone interact. energy: -1.666 local terms energy: -132.021575 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -209.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.706965 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -60.473 Base-Backbone interact. energy: 0.767 local terms energy: -131.732329 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -7.057 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -719.094728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.094728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.094728 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -215.858 Base-Backbone interact. energy: -2.082 local terms energy: -236.250771 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -707.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.266520 (E_RNA) where: Base-Base interactions energy: -482.030 where: short stacking energy: -198.141 Base-Backbone interact. energy: -1.247 local terms energy: -223.988666 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -574.279553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279553 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -183.808 Base-Backbone interact. energy: -1.782 local terms energy: -202.597341 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -533.978076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978076 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -165.271 Base-Backbone interact. energy: 0.257 local terms energy: -209.246790 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -526.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.056314 (E_RNA) where: Base-Base interactions energy: -337.433 where: short stacking energy: -155.951 Base-Backbone interact. energy: -1.176 local terms energy: -187.446463 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -447.419950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.419950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.419950 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.012 local terms energy: -175.432048 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -30.148 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -449.445207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.445207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.445207 (E_RNA) where: Base-Base interactions energy: -257.677 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.569 local terms energy: -191.199788 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -362.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137689 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -105.923 Base-Backbone interact. energy: 0.652 local terms energy: -162.837151 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -338.128835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.128835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.128835 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.743 local terms energy: -153.078621 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -197.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146367 (E_RNA) where: Base-Base interactions energy: -59.302 where: short stacking energy: -43.293 Base-Backbone interact. energy: -1.950 local terms energy: -135.894331 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: 3.123 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -702.222728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.222728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.222728 (E_RNA) where: Base-Base interactions energy: -472.670 where: short stacking energy: -202.226 Base-Backbone interact. energy: 0.832 local terms energy: -230.384079 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -57.162 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -726.742011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.742011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.742011 (E_RNA) where: Base-Base interactions energy: -515.886 where: short stacking energy: -204.246 Base-Backbone interact. energy: -2.323 local terms energy: -208.533074 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -600.723834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.723834 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -180.578 Base-Backbone interact. energy: -2.052 local terms energy: -211.547936 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -555.406752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406752 (E_RNA) where: Base-Base interactions energy: -341.883 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.218 local terms energy: -213.306322 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -524.577185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577185 (E_RNA) where: Base-Base interactions energy: -326.525 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.628 local terms energy: -197.423752 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -28.086 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -456.435883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.435883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.435883 (E_RNA) where: Base-Base interactions energy: -286.097 where: short stacking energy: -147.651 Base-Backbone interact. energy: 0.100 local terms energy: -170.438515 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -24.870 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -428.500883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.500883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.500883 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.029 local terms energy: -155.152040 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -381.923390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.923390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.923390 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.851 local terms energy: -156.316903 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -292.704731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.704731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.704731 (E_RNA) where: Base-Base interactions energy: -135.472 where: short stacking energy: -73.852 Base-Backbone interact. energy: -1.335 local terms energy: -155.897934 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.897 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -204.871552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.871552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.871552 (E_RNA) where: Base-Base interactions energy: -77.615 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.055 local terms energy: -127.201683 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: 6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -731.841674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.841674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.841674 (E_RNA) where: Base-Base interactions energy: -506.223 where: short stacking energy: -181.401 Base-Backbone interact. energy: -2.827 local terms energy: -222.791299 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -699.922076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.922076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.922076 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -215.868 Base-Backbone interact. energy: -2.792 local terms energy: -237.887600 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -598.943094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943094 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -195.853 Base-Backbone interact. energy: 1.911 local terms energy: -202.503952 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -545.065549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065549 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -164.897 Base-Backbone interact. energy: -1.218 local terms energy: -200.396751 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -34.774 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: 18 Temperature: 1.100000 Total energy: -500.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.796409 (E_RNA) where: Base-Base interactions energy: -306.922 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.823 local terms energy: -193.051511 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.757098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.757098 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -148.734 Base-Backbone interact. energy: 0.440 local terms energy: -181.140807 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -400.173270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.173270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.173270 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -119.755 Base-Backbone interact. energy: 0.685 local terms energy: -167.893123 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -340.790701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.790701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.790701 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.607 local terms energy: -170.312061 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -17.376 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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -238.276612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.276612 (E_RNA) where: Base-Base interactions energy: -85.431 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.273 local terms energy: -152.572592 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -197.104632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.104632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104632 (E_RNA) where: Base-Base interactions energy: -74.542 where: short stacking energy: -57.050 Base-Backbone interact. energy: -1.175 local terms energy: -121.387359 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -727.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.277629 (E_RNA) where: Base-Base interactions energy: -501.818 where: short stacking energy: -201.008 Base-Backbone interact. energy: -1.745 local terms energy: -223.714835 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -54.204 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -676.977082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.977082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.977082 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -200.036 Base-Backbone interact. energy: -0.844 local terms energy: -229.444085 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -27.712 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -610.157392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157392 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.620 local terms energy: -210.712310 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -576.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960318 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -156.897 Base-Backbone interact. energy: 0.321 local terms energy: -178.966928 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -519.248093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.248093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248093 (E_RNA) where: Base-Base interactions energy: -327.561 where: short stacking energy: -168.176 Base-Backbone interact. energy: 0.137 local terms energy: -191.823818 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -37.496 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -489.021235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021235 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -156.553 Base-Backbone interact. energy: 0.130 local terms energy: -203.551847 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -43.643 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -414.100086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.100086 (E_RNA) where: Base-Base interactions energy: -242.206 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.371 local terms energy: -171.522975 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -19.525 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -322.458706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458706 (E_RNA) where: Base-Base interactions energy: -186.899 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.799 local terms energy: -134.761109 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -240.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774363 (E_RNA) where: Base-Base interactions energy: -105.101 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.413 local terms energy: -135.260502 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -195.014608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014608 (E_RNA) where: Base-Base interactions energy: -62.943 where: short stacking energy: -59.574 Base-Backbone interact. energy: 1.456 local terms energy: -133.527447 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: 8.385 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -757.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.507730 (E_RNA) where: Base-Base interactions energy: -521.724 where: short stacking energy: -212.858 Base-Backbone interact. energy: -0.064 local terms energy: -235.719882 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -54.375 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -678.166549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.166549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.166549 (E_RNA) where: Base-Base interactions energy: -453.126 where: short stacking energy: -213.505 Base-Backbone interact. energy: -1.825 local terms energy: -223.215672 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -26.203 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -613.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.397226 (E_RNA) where: Base-Base interactions energy: -402.741 where: short stacking energy: -190.832 Base-Backbone interact. energy: -0.617 local terms energy: -210.039490 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -586.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118110 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -152.348 Base-Backbone interact. energy: -2.507 local terms energy: -179.827235 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -549.711322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711322 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -157.754 Base-Backbone interact. energy: -1.454 local terms energy: -199.845182 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -31.835 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -482.808826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.808826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.808826 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -141.549 Base-Backbone interact. energy: 3.514 local terms energy: -179.039181 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -399.171155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.171155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171155 (E_RNA) where: Base-Base interactions energy: -236.560 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.178 local terms energy: -162.788862 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -347.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169459 (E_RNA) where: Base-Base interactions energy: -188.589 where: short stacking energy: -115.526 Base-Backbone interact. energy: -1.249 local terms energy: -157.330710 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -29.328 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -226.950772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950772 (E_RNA) where: Base-Base interactions energy: -85.288 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.509 local terms energy: -141.153765 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -17.438 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -214.687367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.687367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.687367 (E_RNA) where: Base-Base interactions energy: -90.591 where: short stacking energy: -65.185 Base-Backbone interact. energy: 1.548 local terms energy: -125.645004 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: 6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -725.368445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.368445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.368445 (E_RNA) where: Base-Base interactions energy: -504.594 where: short stacking energy: -217.471 Base-Backbone interact. energy: -0.442 local terms energy: -220.332792 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -55.137 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -685.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.034654 (E_RNA) where: Base-Base interactions energy: -459.093 where: short stacking energy: -195.296 Base-Backbone interact. energy: -0.992 local terms energy: -224.950004 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -58.373 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -644.253354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.253354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.253354 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -201.335 Base-Backbone interact. energy: -0.910 local terms energy: -218.378609 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -34.620 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -590.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978498 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -170.526 Base-Backbone interact. energy: -1.364 local terms energy: -210.774948 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -35.998 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: 21 Temperature: 1.100000 Total energy: -573.907431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907431 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -187.940 Base-Backbone interact. energy: -0.308 local terms energy: -212.860565 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.953170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.953170 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.960 local terms energy: -178.952909 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -431.722644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.722644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.722644 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -121.784 Base-Backbone interact. energy: -2.423 local terms energy: -177.205475 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -30.672 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -327.740088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.740088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.740088 (E_RNA) where: Base-Base interactions energy: -189.263 where: short stacking energy: -109.489 Base-Backbone interact. energy: 2.202 local terms energy: -140.678636 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -212.432727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.432727 (E_RNA) where: Base-Base interactions energy: -69.503 where: short stacking energy: -64.223 Base-Backbone interact. energy: 2.795 local terms energy: -145.724679 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -230.844159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.844159 (E_RNA) where: Base-Base interactions energy: -102.722 where: short stacking energy: -74.183 Base-Backbone interact. energy: -1.034 local terms energy: -127.088286 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -712.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.140499 (E_RNA) where: Base-Base interactions energy: -485.745 where: short stacking energy: -202.026 Base-Backbone interact. energy: -1.070 local terms energy: -225.325950 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -58.375 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -685.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.404445 (E_RNA) where: Base-Base interactions energy: -467.242 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.540 local terms energy: -217.622449 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -605.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477406 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -178.615 Base-Backbone interact. energy: 0.221 local terms energy: -201.969610 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -608.896963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896963 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -199.700 Base-Backbone interact. energy: -0.870 local terms energy: -217.095286 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -58.518 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: 22 Temperature: 1.100000 Total energy: -573.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778453 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.601 local terms energy: -215.189437 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -528.678334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.678334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678334 (E_RNA) where: Base-Base interactions energy: -325.395 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.463 local terms energy: -202.819771 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -449.505680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.505680 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -129.781 Base-Backbone interact. energy: -1.162 local terms energy: -170.592028 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -334.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.316160 (E_RNA) where: Base-Base interactions energy: -185.170 where: short stacking energy: -111.980 Base-Backbone interact. energy: 1.709 local terms energy: -150.854991 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -230.433791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433791 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -69.391 Base-Backbone interact. energy: 3.861 local terms energy: -122.840638 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -223.579013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.579013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.579013 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -66.513 Base-Backbone interact. energy: -1.357 local terms energy: -132.142968 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: 4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -708.289525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.289525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.289525 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -211.393 Base-Backbone interact. energy: 0.204 local terms energy: -229.184423 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -674.264893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.264893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.264893 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -206.069 Base-Backbone interact. energy: -0.726 local terms energy: -214.881094 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -635.001108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.001108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.001108 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -168.528 Base-Backbone interact. energy: -1.087 local terms energy: -209.825698 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -51.614 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: 23 Temperature: 1.050000 Total energy: -598.759667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759667 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -189.136 Base-Backbone interact. energy: -0.308 local terms energy: -208.608400 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.022 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -615.747124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.747124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.747124 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -174.064 Base-Backbone interact. energy: 0.755 local terms energy: -185.293207 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -41.550 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -503.503116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.503116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503116 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.121 local terms energy: -189.495001 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -41.766 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -523.657431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657431 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -164.566 Base-Backbone interact. energy: -1.903 local terms energy: -182.759461 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -342.495239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.495239 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -93.140 Base-Backbone interact. energy: -2.528 local terms energy: -162.586605 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -19.128 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -267.380978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.380978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.380978 (E_RNA) where: Base-Base interactions energy: -124.490 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.069 local terms energy: -142.821647 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -0.688 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: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -213.911210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911210 (E_RNA) where: Base-Base interactions energy: -95.805 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.796 local terms energy: -117.309353 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -713.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.940614 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -214.907 Base-Backbone interact. energy: -1.339 local terms energy: -234.789140 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -57.469 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -713.120288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.120288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120288 (E_RNA) where: Base-Base interactions energy: -489.203 where: short stacking energy: -202.771 Base-Backbone interact. energy: -1.374 local terms energy: -222.543206 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -51.725 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -646.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071113 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -183.630 Base-Backbone interact. energy: -1.566 local terms energy: -200.767623 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -606.687342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687342 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.656 local terms energy: -222.316220 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -47.486 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -634.613815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.613815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.613815 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.525 local terms energy: -204.810200 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -504.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.160569 (E_RNA) where: Base-Base interactions energy: -323.967 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.164 local terms energy: -180.029499 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -496.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060897 (E_RNA) where: Base-Base interactions energy: -321.424 where: short stacking energy: -146.386 Base-Backbone interact. energy: -1.868 local terms energy: -172.768902 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -33.137 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: 24 Temperature: 1.250000 Total energy: -338.392599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.392599 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.636 local terms energy: -140.773794 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -275.239908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.239908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.239908 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -66.953 Base-Backbone interact. energy: -1.838 local terms energy: -147.296582 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -190.862451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.862451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862451 (E_RNA) where: Base-Base interactions energy: -59.670 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.728 local terms energy: -130.464096 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -716.861951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.861951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.861951 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -212.240 Base-Backbone interact. energy: -1.874 local terms energy: -235.727475 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -57.854 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -716.647214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.647214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.647214 (E_RNA) where: Base-Base interactions energy: -490.144 where: short stacking energy: -217.604 Base-Backbone interact. energy: -0.404 local terms energy: -226.099189 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -54.679 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -648.626777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.626777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.626777 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -174.032 Base-Backbone interact. energy: -1.809 local terms energy: -213.989233 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -677.735120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.735120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.735120 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -205.110 Base-Backbone interact. energy: -0.549 local terms energy: -216.560332 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -52.661 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -568.520320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520320 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.368 local terms energy: -201.984239 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -40.208 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: 25 Temperature: 1.150000 Total energy: -497.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.147203 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.498 local terms energy: -166.317524 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -489.910321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.910321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.910321 (E_RNA) where: Base-Base interactions energy: -299.752 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.371 local terms energy: -189.786949 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -346.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.906168 (E_RNA) where: Base-Base interactions energy: -183.098 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.154 local terms energy: -163.653728 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -350.769234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.769234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.769234 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.456 local terms energy: -144.748258 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -201.047319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047319 (E_RNA) where: Base-Base interactions energy: -70.896 where: short stacking energy: -60.414 Base-Backbone interact. energy: 0.020 local terms energy: -130.171208 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -725.490735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.490735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.490735 (E_RNA) where: Base-Base interactions energy: -484.736 where: short stacking energy: -221.172 Base-Backbone interact. energy: -1.983 local terms energy: -238.771399 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -38.052 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -688.980311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.980311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.980311 (E_RNA) where: Base-Base interactions energy: -470.290 where: short stacking energy: -192.562 Base-Backbone interact. energy: 1.945 local terms energy: -220.634704 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -698.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.521956 (E_RNA) where: Base-Base interactions energy: -475.078 where: short stacking energy: -217.605 Base-Backbone interact. energy: -0.468 local terms energy: -222.975810 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -629.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.853436 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -173.452 Base-Backbone interact. energy: 1.286 local terms energy: -201.730261 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -38.927 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -603.262503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262503 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -183.090 Base-Backbone interact. energy: -0.688 local terms energy: -201.577804 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -47.034 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -507.169265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169265 (E_RNA) where: Base-Base interactions energy: -312.936 where: short stacking energy: -162.796 Base-Backbone interact. energy: -1.701 local terms energy: -192.532806 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -478.045122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.045122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045122 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -138.668 Base-Backbone interact. energy: -1.190 local terms energy: -173.932209 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -422.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486755 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.205 local terms energy: -192.730488 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -356.817481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.817481 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -114.357 Base-Backbone interact. energy: 0.858 local terms energy: -151.949514 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -17.454 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -205.991796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.991796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.991796 (E_RNA) where: Base-Base interactions energy: -91.035 where: short stacking energy: -71.779 Base-Backbone interact. energy: -1.084 local terms energy: -113.872526 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -733.245989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.245989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.245989 (E_RNA) where: Base-Base interactions energy: -495.019 where: short stacking energy: -213.558 Base-Backbone interact. energy: -0.480 local terms energy: -237.747876 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -52.397 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -701.466582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.466582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.466582 (E_RNA) where: Base-Base interactions energy: -477.910 where: short stacking energy: -199.504 Base-Backbone interact. energy: -0.365 local terms energy: -223.190982 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -47.078 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -672.309629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.309629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309629 (E_RNA) where: Base-Base interactions energy: -455.867 where: short stacking energy: -217.515 Base-Backbone interact. energy: -0.884 local terms energy: -215.558842 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -620.894302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.894302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.894302 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.266 local terms energy: -199.747129 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.470 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -578.218556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218556 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -155.624 Base-Backbone interact. energy: -1.952 local terms energy: -186.086874 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -547.840072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840072 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.664 local terms energy: -210.700666 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -479.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258834 (E_RNA) where: Base-Base interactions energy: -284.439 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.034 local terms energy: -194.786405 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -397.182057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.182057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.182057 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -118.862 Base-Backbone interact. energy: -1.957 local terms energy: -164.727649 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -374.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381264 (E_RNA) where: Base-Base interactions energy: -225.881 where: short stacking energy: -98.262 Base-Backbone interact. energy: -1.196 local terms energy: -147.304869 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -14.962 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -238.939386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.939386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939386 (E_RNA) where: Base-Base interactions energy: -101.465 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.938 local terms energy: -136.535639 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -733.565377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.565377 (E_RNA) where: Base-Base interactions energy: -490.775 where: short stacking energy: -223.056 Base-Backbone interact. energy: -0.320 local terms energy: -242.470952 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -706.806358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.806358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.806358 (E_RNA) where: Base-Base interactions energy: -484.155 where: short stacking energy: -202.462 Base-Backbone interact. energy: -3.076 local terms energy: -219.575592 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -630.464982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.464982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.464982 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -202.124 Base-Backbone interact. energy: -0.108 local terms energy: -222.179950 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -50.908 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -662.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.529810 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -186.769 Base-Backbone interact. energy: 0.210 local terms energy: -204.533279 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -528.223372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223372 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.327 local terms energy: -196.933348 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -34.431 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -552.409708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.409708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409708 (E_RNA) where: Base-Base interactions energy: -367.483 where: short stacking energy: -159.605 Base-Backbone interact. energy: -2.398 local terms energy: -182.528884 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -32.293 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -467.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966271 (E_RNA) where: Base-Base interactions energy: -315.989 where: short stacking energy: -130.091 Base-Backbone interact. energy: -1.290 local terms energy: -150.687517 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -410.969820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.969820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969820 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.275 local terms energy: -162.159805 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -398.975979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.975979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.975979 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -138.753 Base-Backbone interact. energy: -1.265 local terms energy: -151.673290 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -245.992072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.992072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.992072 (E_RNA) where: Base-Base interactions energy: -120.678 where: short stacking energy: -77.202 Base-Backbone interact. energy: -1.037 local terms energy: -124.276315 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -737.121086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.121086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.121086 (E_RNA) where: Base-Base interactions energy: -504.571 where: short stacking energy: -214.992 Base-Backbone interact. energy: -0.974 local terms energy: -231.576008 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -58.367 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -724.416686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.416686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.416686 (E_RNA) where: Base-Base interactions energy: -511.713 where: short stacking energy: -212.712 Base-Backbone interact. energy: 0.856 local terms energy: -213.559584 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -25.458 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -644.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.118028 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -166.298 Base-Backbone interact. energy: -1.794 local terms energy: -205.002295 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -41.416 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -659.833643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.833643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.833643 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -196.956 Base-Backbone interact. energy: -1.468 local terms energy: -218.140772 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -527.694893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.694893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.694893 (E_RNA) where: Base-Base interactions energy: -321.938 where: short stacking energy: -133.915 Base-Backbone interact. energy: -1.336 local terms energy: -204.420454 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -559.966310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966310 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.949 local terms energy: -188.983998 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -35.963 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -474.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896187 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -149.983 Base-Backbone interact. energy: 0.646 local terms energy: -183.100470 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -449.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.352446 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.581 local terms energy: -170.092222 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -21.724 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -412.623045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.623045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.623045 (E_RNA) where: Base-Base interactions energy: -249.421 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.378 local terms energy: -162.823384 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -251.317676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.317676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.317676 (E_RNA) where: Base-Base interactions energy: -109.988 where: short stacking energy: -56.944 Base-Backbone interact. energy: 1.041 local terms energy: -142.370188 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -754.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.722213 (E_RNA) where: Base-Base interactions energy: -510.340 where: short stacking energy: -219.906 Base-Backbone interact. energy: -0.521 local terms energy: -243.861483 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -716.317897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.317897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.317897 (E_RNA) where: Base-Base interactions energy: -483.488 where: short stacking energy: -204.841 Base-Backbone interact. energy: -0.780 local terms energy: -232.049868 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -669.315054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.315054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.315054 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -209.088 Base-Backbone interact. energy: 0.528 local terms energy: -222.793728 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -51.256 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -644.057841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.057841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.057841 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -183.766 Base-Backbone interact. energy: -1.277 local terms energy: -215.297201 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -39.298 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -577.730203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730203 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -158.728 Base-Backbone interact. energy: 2.150 local terms energy: -189.630868 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -513.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026566 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -137.747 Base-Backbone interact. energy: -1.310 local terms energy: -188.990072 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264049 (E_RNA) where: Base-Base interactions energy: -320.552 where: short stacking energy: -157.700 Base-Backbone interact. energy: 0.453 local terms energy: -165.165241 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -412.163587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.163587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.163587 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.395 local terms energy: -165.579213 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -335.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.149700 (E_RNA) where: Base-Base interactions energy: -196.565 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.589 local terms energy: -137.995804 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -215.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.696851 (E_RNA) where: Base-Base interactions energy: -67.548 where: short stacking energy: -62.728 Base-Backbone interact. energy: 1.018 local terms energy: -149.167536 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -736.710078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.710078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.710078 (E_RNA) where: Base-Base interactions energy: -490.709 where: short stacking energy: -221.505 Base-Backbone interact. energy: -0.445 local terms energy: -245.555657 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -721.425864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.425864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.425864 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -194.506 Base-Backbone interact. energy: -1.861 local terms energy: -216.770670 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -658.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.956693 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -190.648 Base-Backbone interact. energy: 2.010 local terms energy: -211.610135 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -639.364898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.364898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.364898 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -187.938 Base-Backbone interact. energy: -0.753 local terms energy: -224.166009 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -53.683 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -583.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017617 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.963 local terms energy: -199.265699 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -497.845238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.845238 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.723 local terms energy: -177.481571 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -497.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502685 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -152.030 Base-Backbone interact. energy: 0.955 local terms energy: -171.511970 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -335.359230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.359230 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -97.073 Base-Backbone interact. energy: 1.602 local terms energy: -165.348432 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -396.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685889 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.717 local terms energy: -166.451501 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -223.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.511601 (E_RNA) where: Base-Base interactions energy: -95.428 where: short stacking energy: -79.538 Base-Backbone interact. energy: 2.342 local terms energy: -130.426114 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -3.461 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -742.175230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.175230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.175230 (E_RNA) where: Base-Base interactions energy: -523.074 where: short stacking energy: -215.071 Base-Backbone interact. energy: -3.132 local terms energy: -215.969539 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -718.469908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.469908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.469908 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -222.744 Base-Backbone interact. energy: 2.385 local terms energy: -238.009930 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -693.633013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.633013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.633013 (E_RNA) where: Base-Base interactions energy: -455.478 where: short stacking energy: -204.085 Base-Backbone interact. energy: -1.743 local terms energy: -236.412541 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -625.760039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.760039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760039 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -190.002 Base-Backbone interact. energy: -0.200 local terms energy: -215.487954 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -581.087383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087383 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -151.783 Base-Backbone interact. energy: 1.854 local terms energy: -203.607128 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -520.759914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.759914 (E_RNA) where: Base-Base interactions energy: -310.034 where: short stacking energy: -137.720 Base-Backbone interact. energy: -1.210 local terms energy: -209.516619 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -577.472861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472861 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -189.458 Base-Backbone interact. energy: 2.300 local terms energy: -201.326269 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -45.054 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -351.711746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.711746 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -117.032 Base-Backbone interact. energy: 0.227 local terms energy: -157.361666 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -373.866034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.866034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.866034 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -111.977 Base-Backbone interact. energy: 1.483 local terms energy: -140.118201 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -14.835 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -218.765347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.765347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.765347 (E_RNA) where: Base-Base interactions energy: -84.554 where: short stacking energy: -50.822 Base-Backbone interact. energy: -1.896 local terms energy: -132.316106 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -0.123 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -743.160167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.160167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.160167 (E_RNA) where: Base-Base interactions energy: -509.614 where: short stacking energy: -203.557 Base-Backbone interact. energy: -2.030 local terms energy: -231.516958 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -714.426620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.426620 (E_RNA) where: Base-Base interactions energy: -487.987 where: short stacking energy: -229.759 Base-Backbone interact. energy: -0.620 local terms energy: -225.819048 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -677.162039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.162039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.162039 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -195.856 Base-Backbone interact. energy: -0.500 local terms energy: -227.564732 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -602.931132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931132 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -147.357 Base-Backbone interact. energy: -1.663 local terms energy: -205.739358 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -563.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496999 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.968 local terms energy: -184.324742 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -596.014905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014905 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -184.656 Base-Backbone interact. energy: -0.610 local terms energy: -192.811948 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -505.839099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839099 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.852 local terms energy: -178.290259 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -415.616798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.616798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.616798 (E_RNA) where: Base-Base interactions energy: -264.136 where: short stacking energy: -128.076 Base-Backbone interact. energy: 0.989 local terms energy: -152.470403 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -17.319 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -307.512131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.512131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.512131 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.925 local terms energy: -145.359414 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -8.151 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -253.283547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.283547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.283547 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.419 local terms energy: -116.164228 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -738.055548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.055548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.055548 (E_RNA) where: Base-Base interactions energy: -506.182 where: short stacking energy: -236.668 Base-Backbone interact. energy: 2.108 local terms energy: -233.981939 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -31.934 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -727.185349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.185349 (E_RNA) where: Base-Base interactions energy: -500.351 where: short stacking energy: -203.139 Base-Backbone interact. energy: -2.641 local terms energy: -224.193250 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -53.195 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -692.053666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.053666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.053666 (E_RNA) where: Base-Base interactions energy: -461.032 where: short stacking energy: -203.873 Base-Backbone interact. energy: 1.445 local terms energy: -232.466825 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -641.159091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.159091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159091 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -200.416 Base-Backbone interact. energy: -0.270 local terms energy: -207.985799 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -631.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.002455 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -187.623 Base-Backbone interact. energy: -1.037 local terms energy: -202.426712 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -552.386432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386432 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -159.846 Base-Backbone interact. energy: -4.537 local terms energy: -183.510609 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -500.273055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273055 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.775 local terms energy: -184.695244 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.522 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -363.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395098 (E_RNA) where: Base-Base interactions energy: -214.110 where: short stacking energy: -126.886 Base-Backbone interact. energy: 0.733 local terms energy: -150.017656 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -12.600 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -335.474656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.474656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.474656 (E_RNA) where: Base-Base interactions energy: -206.187 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.416 local terms energy: -128.871801 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -308.102959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.102959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.102959 (E_RNA) where: Base-Base interactions energy: -155.633 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.518 local terms energy: -151.951896 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -722.175243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.175243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.175243 (E_RNA) where: Base-Base interactions energy: -486.606 where: short stacking energy: -215.580 Base-Backbone interact. energy: -2.303 local terms energy: -233.266807 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -29.366 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -698.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.673369 (E_RNA) where: Base-Base interactions energy: -485.708 where: short stacking energy: -216.532 Base-Backbone interact. energy: 0.027 local terms energy: -212.991878 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -676.637451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.637451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.637451 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -199.810 Base-Backbone interact. energy: -0.642 local terms energy: -234.709872 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -644.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.650375 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -189.057 Base-Backbone interact. energy: 0.150 local terms energy: -217.876431 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -683.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.537848 (E_RNA) where: Base-Base interactions energy: -466.782 where: short stacking energy: -197.511 Base-Backbone interact. energy: -1.103 local terms energy: -215.652904 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -55.426 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -558.871452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871452 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -154.156 Base-Backbone interact. energy: -1.338 local terms energy: -202.826175 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -42.969 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -491.659249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659249 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.502 local terms energy: -180.613744 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -442.374447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.374447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.374447 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.497 local terms energy: -173.332708 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -35.365 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -308.151458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.151458 (E_RNA) where: Base-Base interactions energy: -160.123 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.869 local terms energy: -147.159105 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -363.209609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209609 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -104.018 Base-Backbone interact. energy: -1.819 local terms energy: -148.556869 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -19.492 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -751.535178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.535178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.535178 (E_RNA) where: Base-Base interactions energy: -515.580 where: short stacking energy: -230.910 Base-Backbone interact. energy: -2.340 local terms energy: -233.615123 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -53.494 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -692.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.683215 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -223.274 Base-Backbone interact. energy: 2.416 local terms energy: -240.417468 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -691.979262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.979262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.979262 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -212.525 Base-Backbone interact. energy: -0.240 local terms energy: -257.642041 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -64.281 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -674.729515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.729515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.729515 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -205.320 Base-Backbone interact. energy: 0.295 local terms energy: -222.118984 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -680.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.789615 (E_RNA) where: Base-Base interactions energy: -473.751 where: short stacking energy: -192.563 Base-Backbone interact. energy: -1.432 local terms energy: -205.606196 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -529.932598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.932598 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -163.058 Base-Backbone interact. energy: -1.019 local terms energy: -190.350601 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -27.939 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -475.953543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.953543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.953543 (E_RNA) where: Base-Base interactions energy: -305.764 where: short stacking energy: -153.525 Base-Backbone interact. energy: -1.140 local terms energy: -169.049940 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -467.471391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.471391 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -140.909 Base-Backbone interact. energy: 1.487 local terms energy: -160.092795 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -24.152 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: 36 Temperature: 1.300000 Total energy: -386.654857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.654857 (E_RNA) where: Base-Base interactions energy: -253.544 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.338 local terms energy: -132.772363 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -310.740474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.740474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740474 (E_RNA) where: Base-Base interactions energy: -172.605 where: short stacking energy: -112.376 Base-Backbone interact. energy: -1.027 local terms energy: -137.108857 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.962 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -748.274484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.274484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.274484 (E_RNA) where: Base-Base interactions energy: -514.778 where: short stacking energy: -216.280 Base-Backbone interact. energy: -2.126 local terms energy: -231.370924 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -54.174 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: 37 Temperature: 0.950000 Total energy: -666.421984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.421984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.421984 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -213.711 Base-Backbone interact. energy: -0.994 local terms energy: -229.858526 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -671.322595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.322595 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -202.358 Base-Backbone interact. energy: -2.069 local terms energy: -229.419295 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -57.720 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -687.510243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.510243 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -197.875 Base-Backbone interact. energy: -0.514 local terms energy: -211.641288 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -640.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.115885 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -202.680 Base-Backbone interact. energy: -1.316 local terms energy: -212.212302 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -59.837 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -551.884039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884039 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -157.769 Base-Backbone interact. energy: -1.636 local terms energy: -190.975447 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -493.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730171 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.951 local terms energy: -174.781684 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -476.834887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834887 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.192 local terms energy: -169.665816 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -371.745035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745035 (E_RNA) where: Base-Base interactions energy: -220.378 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.247 local terms energy: -151.119531 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -317.298095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.298095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.298095 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -84.740 Base-Backbone interact. energy: 1.927 local terms energy: -151.822040 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -746.139611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.139611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.139611 (E_RNA) where: Base-Base interactions energy: -516.014 where: short stacking energy: -219.637 Base-Backbone interact. energy: -2.384 local terms energy: -227.740930 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -53.331 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: 38 Temperature: 0.950000 Total energy: -668.869780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.869780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.869780 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -203.179 Base-Backbone interact. energy: -1.496 local terms energy: -239.085104 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -666.283698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.283698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.283698 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -191.795 Base-Backbone interact. energy: -3.268 local terms energy: -214.231758 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -696.977964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.977964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.977964 (E_RNA) where: Base-Base interactions energy: -473.365 where: short stacking energy: -202.836 Base-Backbone interact. energy: -0.410 local terms energy: -223.203287 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -629.704965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.704965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.704965 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -193.693 Base-Backbone interact. energy: -0.355 local terms energy: -219.347881 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -521.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753168 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -167.214 Base-Backbone interact. energy: 7.234 local terms energy: -187.461292 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -498.282423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282423 (E_RNA) where: Base-Base interactions energy: -314.144 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.724 local terms energy: -183.415151 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -457.881852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.881852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.881852 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.851 local terms energy: -166.920016 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -391.128532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.128532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.128532 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.460 local terms energy: -145.059752 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -296.491856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491856 (E_RNA) where: Base-Base interactions energy: -140.105 where: short stacking energy: -82.919 Base-Backbone interact. energy: -0.846 local terms energy: -155.540589 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -734.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.178103 (E_RNA) where: Base-Base interactions energy: -507.981 where: short stacking energy: -218.407 Base-Backbone interact. energy: -2.780 local terms energy: -223.417718 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -49.010 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -703.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.543945 (E_RNA) where: Base-Base interactions energy: -459.800 where: short stacking energy: -199.522 Base-Backbone interact. energy: -2.156 local terms energy: -241.588131 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -705.232909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.232909 (E_RNA) where: Base-Base interactions energy: -472.996 where: short stacking energy: -199.592 Base-Backbone interact. energy: -1.333 local terms energy: -230.903960 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -706.099155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.099155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.099155 (E_RNA) where: Base-Base interactions energy: -486.577 where: short stacking energy: -216.874 Base-Backbone interact. energy: 0.970 local terms energy: -220.492132 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -51.319 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -623.994883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.994883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.994883 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.350 local terms energy: -217.266944 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -526.593997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.593997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593997 (E_RNA) where: Base-Base interactions energy: -325.334 where: short stacking energy: -145.384 Base-Backbone interact. energy: -1.274 local terms energy: -199.985760 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -474.431133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.431133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431133 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -135.558 Base-Backbone interact. energy: -2.659 local terms energy: -175.760185 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -30.348 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -394.039000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039000 (E_RNA) where: Base-Base interactions energy: -233.783 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.585 local terms energy: -159.671184 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -403.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.935003 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -118.834 Base-Backbone interact. energy: 2.349 local terms energy: -174.230674 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -323.521048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.521048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.521048 (E_RNA) where: Base-Base interactions energy: -196.554 where: short stacking energy: -92.530 Base-Backbone interact. energy: -1.742 local terms energy: -125.225115 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -732.420955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.420955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.420955 (E_RNA) where: Base-Base interactions energy: -514.834 where: short stacking energy: -218.734 Base-Backbone interact. energy: 0.542 local terms energy: -218.129317 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -687.182691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.182691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.182691 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -215.212 Base-Backbone interact. energy: -2.230 local terms energy: -232.694984 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -67.291 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -685.708750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708750 (E_RNA) where: Base-Base interactions energy: -456.445 where: short stacking energy: -189.867 Base-Backbone interact. energy: -0.309 local terms energy: -228.954736 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -742.433942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.433942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.433942 (E_RNA) where: Base-Base interactions energy: -515.973 where: short stacking energy: -225.120 Base-Backbone interact. energy: -1.212 local terms energy: -225.249104 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -62.635 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -610.077484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.077484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077484 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.266 local terms energy: -209.745756 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -579.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299176 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -182.986 Base-Backbone interact. energy: 1.344 local terms energy: -201.142689 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -442.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.911059 (E_RNA) where: Base-Base interactions energy: -280.771 where: short stacking energy: -132.833 Base-Backbone interact. energy: 3.892 local terms energy: -166.032997 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -427.366196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.366196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.366196 (E_RNA) where: Base-Base interactions energy: -262.481 where: short stacking energy: -109.569 Base-Backbone interact. energy: -1.946 local terms energy: -162.938827 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -430.596236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.596236 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -121.792 Base-Backbone interact. energy: -1.058 local terms energy: -172.283169 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -299.093396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.093396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.093396 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -83.663 Base-Backbone interact. energy: -0.901 local terms energy: -137.417724 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -744.769812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.769812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.769812 (E_RNA) where: Base-Base interactions energy: -523.124 where: short stacking energy: -208.877 Base-Backbone interact. energy: -2.845 local terms energy: -218.801080 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -684.488411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.488411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.488411 (E_RNA) where: Base-Base interactions energy: -450.824 where: short stacking energy: -209.937 Base-Backbone interact. energy: 0.112 local terms energy: -233.776093 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -675.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486221 (E_RNA) where: Base-Base interactions energy: -470.222 where: short stacking energy: -193.188 Base-Backbone interact. energy: 0.414 local terms energy: -205.678170 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -723.418172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.418172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.418172 (E_RNA) where: Base-Base interactions energy: -508.032 where: short stacking energy: -232.818 Base-Backbone interact. energy: -2.625 local terms energy: -212.760569 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -62.222 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -606.578531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578531 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -186.272 Base-Backbone interact. energy: 0.541 local terms energy: -200.709534 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -538.792279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792279 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -144.617 Base-Backbone interact. energy: 1.322 local terms energy: -193.770214 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -34.096 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -438.609255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.609255 (E_RNA) where: Base-Base interactions energy: -270.445 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.803 local terms energy: -168.966719 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -544.367317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367317 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.272 local terms energy: -191.926913 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -35.814 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: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -415.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.311133 (E_RNA) where: Base-Base interactions energy: -279.388 where: short stacking energy: -119.917 Base-Backbone interact. energy: 0.136 local terms energy: -136.059006 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -22.793 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -297.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435159 (E_RNA) where: Base-Base interactions energy: -151.347 where: short stacking energy: -88.614 Base-Backbone interact. energy: 1.311 local terms energy: -147.398947 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -9.640 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -752.277536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.277536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.277536 (E_RNA) where: Base-Base interactions energy: -518.999 where: short stacking energy: -229.712 Base-Backbone interact. energy: -2.620 local terms energy: -230.658190 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -50.156 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -689.114456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.114456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.114456 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -214.803 Base-Backbone interact. energy: -0.558 local terms energy: -226.931923 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -58.559 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -733.003960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.003960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.003960 (E_RNA) where: Base-Base interactions energy: -505.634 where: short stacking energy: -235.595 Base-Backbone interact. energy: -1.014 local terms energy: -226.355327 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -675.930139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.930139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.930139 (E_RNA) where: Base-Base interactions energy: -471.601 where: short stacking energy: -205.103 Base-Backbone interact. energy: 2.001 local terms energy: -206.330648 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -45.853 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -587.339330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339330 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -187.005 Base-Backbone interact. energy: -1.543 local terms energy: -204.924509 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -592.326664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326664 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.633 local terms energy: -218.133216 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -548.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.447322 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -165.353 Base-Backbone interact. energy: -2.072 local terms energy: -186.493462 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -41.542 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: 42 Temperature: 1.250000 Total energy: -423.719529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.719529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.719529 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -118.373 Base-Backbone interact. energy: 0.157 local terms energy: -164.375440 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -20.060 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -381.372222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.372222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.372222 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -124.474 Base-Backbone interact. energy: 0.632 local terms energy: -143.597584 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -301.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.523016 (E_RNA) where: Base-Base interactions energy: -158.452 where: short stacking energy: -97.816 Base-Backbone interact. energy: -1.234 local terms energy: -141.836554 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -0.510 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -749.197612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.197612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.197612 (E_RNA) where: Base-Base interactions energy: -531.333 where: short stacking energy: -208.373 Base-Backbone interact. energy: -1.479 local terms energy: -216.386058 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -51.674 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -679.531146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.531146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.531146 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -202.694 Base-Backbone interact. energy: 2.027 local terms energy: -213.754279 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -722.808928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.808928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.808928 (E_RNA) where: Base-Base interactions energy: -490.110 where: short stacking energy: -211.142 Base-Backbone interact. energy: -0.538 local terms energy: -232.161396 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -678.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.587858 (E_RNA) where: Base-Base interactions energy: -471.821 where: short stacking energy: -195.454 Base-Backbone interact. energy: -2.678 local terms energy: -204.089128 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -30.208 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -557.183179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183179 (E_RNA) where: Base-Base interactions energy: -352.091 where: short stacking energy: -153.728 Base-Backbone interact. energy: -1.469 local terms energy: -203.622977 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -577.379062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379062 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.038 local terms energy: -180.593300 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -31.598 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -561.256955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256955 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -180.890 Base-Backbone interact. energy: 0.094 local terms energy: -194.055390 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -422.839809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.839809 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.494 local terms energy: -173.665577 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -21.836 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -382.035680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035680 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -99.501 Base-Backbone interact. energy: -3.418 local terms energy: -134.707256 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -273.508079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.508079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.508079 (E_RNA) where: Base-Base interactions energy: -145.679 where: short stacking energy: -79.918 Base-Backbone interact. energy: 1.292 local terms energy: -129.120473 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -727.047059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.047059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.047059 (E_RNA) where: Base-Base interactions energy: -483.396 where: short stacking energy: -219.045 Base-Backbone interact. energy: -1.068 local terms energy: -242.583127 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -703.038716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.038716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.038716 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -214.591 Base-Backbone interact. energy: -3.652 local terms energy: -220.912167 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -728.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.108037 (E_RNA) where: Base-Base interactions energy: -482.531 where: short stacking energy: -216.773 Base-Backbone interact. energy: -2.462 local terms energy: -243.115139 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -59.884 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -685.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.232383 (E_RNA) where: Base-Base interactions energy: -467.167 where: short stacking energy: -202.706 Base-Backbone interact. energy: -1.913 local terms energy: -216.152940 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -669.200098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.200098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.200098 (E_RNA) where: Base-Base interactions energy: -460.490 where: short stacking energy: -191.114 Base-Backbone interact. energy: -1.115 local terms energy: -207.595935 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -556.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097840 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -163.373 Base-Backbone interact. energy: 0.494 local terms energy: -195.873609 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -31.053 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -552.156133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156133 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -182.028 Base-Backbone interact. energy: -1.225 local terms energy: -186.529572 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -384.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610378 (E_RNA) where: Base-Base interactions energy: -237.754 where: short stacking energy: -101.211 Base-Backbone interact. energy: -1.045 local terms energy: -145.810835 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -366.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788979 (E_RNA) where: Base-Base interactions energy: -207.907 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.850 local terms energy: -158.031754 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -228.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.937394 (E_RNA) where: Base-Base interactions energy: -124.526 where: short stacking energy: -68.991 Base-Backbone interact. energy: 3.669 local terms energy: -108.080729 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: 9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -719.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.641660 (E_RNA) where: Base-Base interactions energy: -489.923 where: short stacking energy: -216.517 Base-Backbone interact. energy: -0.253 local terms energy: -229.465742 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -53.366 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: 45 Temperature: 0.950000 Total energy: -734.763104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.763104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.763104 (E_RNA) where: Base-Base interactions energy: -498.866 where: short stacking energy: -236.674 Base-Backbone interact. energy: -1.323 local terms energy: -234.574189 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -691.111345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.111345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.111345 (E_RNA) where: Base-Base interactions energy: -476.204 where: short stacking energy: -217.567 Base-Backbone interact. energy: -1.844 local terms energy: -213.062747 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -650.605013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.605013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.605013 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -186.278 Base-Backbone interact. energy: -1.105 local terms energy: -218.871695 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -651.364297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.364297 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -182.985 Base-Backbone interact. energy: -1.538 local terms energy: -210.451623 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -48.398 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -594.387612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387612 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -178.854 Base-Backbone interact. energy: 5.081 local terms energy: -193.075354 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -501.058179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058179 (E_RNA) where: Base-Base interactions energy: -322.163 where: short stacking energy: -143.467 Base-Backbone interact. energy: 1.973 local terms energy: -180.867720 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -386.483990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483990 (E_RNA) where: Base-Base interactions energy: -229.796 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.547 local terms energy: -156.141229 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -391.261094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.261094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261094 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -126.999 Base-Backbone interact. energy: 1.250 local terms energy: -147.395931 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -204.859796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.859796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.859796 (E_RNA) where: Base-Base interactions energy: -85.056 where: short stacking energy: -44.103 Base-Backbone interact. energy: 4.280 local terms energy: -124.083256 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: 11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -772.912909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.912909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.912909 (E_RNA) where: Base-Base interactions energy: -523.570 where: short stacking energy: -237.926 Base-Backbone interact. energy: -0.736 local terms energy: -248.606762 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -727.063128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.063128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.063128 (E_RNA) where: Base-Base interactions energy: -497.621 where: short stacking energy: -227.723 Base-Backbone interact. energy: -1.565 local terms energy: -227.876771 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -687.005340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.005340 (E_RNA) where: Base-Base interactions energy: -470.775 where: short stacking energy: -195.137 Base-Backbone interact. energy: -2.229 local terms energy: -214.001683 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -43.348 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -617.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324160 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -181.837 Base-Backbone interact. energy: -1.633 local terms energy: -198.658771 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -34.986 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -630.492726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.492726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492726 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -196.182 Base-Backbone interact. energy: -0.219 local terms energy: -207.429772 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.604 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -571.753427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753427 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.446 local terms energy: -211.470460 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -531.251681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251681 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.430 local terms energy: -193.397312 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -362.918667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.918667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.918667 (E_RNA) where: Base-Base interactions energy: -209.482 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.129 local terms energy: -153.307156 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -392.728472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.728472 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.529 local terms energy: -156.851355 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -224.098474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.098474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098474 (E_RNA) where: Base-Base interactions energy: -91.813 where: short stacking energy: -90.324 Base-Backbone interact. energy: 0.985 local terms energy: -133.271403 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -4.097 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -761.703452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.703452 (E_RNA) where: Base-Base interactions energy: -514.524 where: short stacking energy: -226.779 Base-Backbone interact. energy: 1.469 local terms energy: -248.648643 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -746.615609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.615609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.615609 (E_RNA) where: Base-Base interactions energy: -522.769 where: short stacking energy: -225.390 Base-Backbone interact. energy: 1.218 local terms energy: -225.064809 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -699.656277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.656277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.656277 (E_RNA) where: Base-Base interactions energy: -466.338 where: short stacking energy: -202.653 Base-Backbone interact. energy: -1.681 local terms energy: -231.637291 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -36.854 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -629.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.680383 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -181.771 Base-Backbone interact. energy: 0.549 local terms energy: -207.851913 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -597.541598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541598 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -176.876 Base-Backbone interact. energy: -1.526 local terms energy: -198.553761 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -40.744 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -551.584727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584727 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.284 local terms energy: -190.707347 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -39.526 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -563.104482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104482 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.679 local terms energy: -200.192556 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -46.814 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -381.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902070 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.058 local terms energy: -156.356038 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -349.223999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.223999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.223999 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -94.785 Base-Backbone interact. energy: 0.583 local terms energy: -153.301054 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -232.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421819 (E_RNA) where: Base-Base interactions energy: -123.113 where: short stacking energy: -79.868 Base-Backbone interact. energy: 0.771 local terms energy: -110.079947 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -768.326528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.326528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.326528 (E_RNA) where: Base-Base interactions energy: -538.833 where: short stacking energy: -231.226 Base-Backbone interact. energy: -0.417 local terms energy: -229.076252 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -57.000 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -769.384047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.384047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.384047 (E_RNA) where: Base-Base interactions energy: -523.879 where: short stacking energy: -232.458 Base-Backbone interact. energy: -1.290 local terms energy: -244.215126 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -65.581 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -686.520340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.520340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.520340 (E_RNA) where: Base-Base interactions energy: -457.558 where: short stacking energy: -221.194 Base-Backbone interact. energy: -0.377 local terms energy: -228.586033 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -635.623031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.623031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.623031 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -198.045 Base-Backbone interact. energy: -0.648 local terms energy: -191.270785 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -598.561569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561569 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.668 local terms energy: -190.141872 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -568.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634425 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.722 local terms energy: -191.273353 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -26.949 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -554.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524488 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.343 local terms energy: -188.196010 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -339.237953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.237953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237953 (E_RNA) where: Base-Base interactions energy: -189.481 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.943 local terms energy: -148.814228 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -284.434765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.434765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.434765 (E_RNA) where: Base-Base interactions energy: -135.420 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.720 local terms energy: -148.294793 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -273.211304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211304 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.700 local terms energy: -105.415665 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -0.661 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -775.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.380838 (E_RNA) where: Base-Base interactions energy: -533.295 where: short stacking energy: -235.290 Base-Backbone interact. energy: -0.899 local terms energy: -241.186890 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -57.647 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -720.871034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.871034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.871034 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -212.467 Base-Backbone interact. energy: 0.258 local terms energy: -210.595774 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -52.206 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -740.627284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.627284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.627284 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -224.746 Base-Backbone interact. energy: -1.843 local terms energy: -257.159095 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -643.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.423515 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -195.962 Base-Backbone interact. energy: 0.951 local terms energy: -218.006945 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -54.100 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -605.436969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436969 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -172.962 Base-Backbone interact. energy: -1.272 local terms energy: -193.582235 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -34.543 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -581.266453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266453 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.336 local terms energy: -204.605184 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -534.267058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267058 (E_RNA) where: Base-Base interactions energy: -334.211 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.054 local terms energy: -200.001368 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -34.365 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -364.505306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.505306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.505306 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -105.167 Base-Backbone interact. energy: -1.921 local terms energy: -145.305047 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -329.544475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544475 (E_RNA) where: Base-Base interactions energy: -203.045 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.557 local terms energy: -125.942022 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -256.718520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718520 (E_RNA) where: Base-Base interactions energy: -113.879 where: short stacking energy: -73.508 Base-Backbone interact. energy: -1.003 local terms energy: -141.836771 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -749.722537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.722537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.722537 (E_RNA) where: Base-Base interactions energy: -527.317 where: short stacking energy: -221.943 Base-Backbone interact. energy: 1.285 local terms energy: -223.690642 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -734.959939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.959939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.959939 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -220.573 Base-Backbone interact. energy: -2.381 local terms energy: -230.641536 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -60.909 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: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -719.981719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.981719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.981719 (E_RNA) where: Base-Base interactions energy: -486.926 where: short stacking energy: -225.031 Base-Backbone interact. energy: -0.449 local terms energy: -232.606715 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -638.815842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.815842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815842 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -190.894 Base-Backbone interact. energy: -1.243 local terms energy: -212.988087 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -610.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.852371 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -191.551 Base-Backbone interact. energy: -1.135 local terms energy: -197.344092 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -543.370361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370361 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -174.010 Base-Backbone interact. energy: -2.273 local terms energy: -184.638865 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -529.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.912546 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -139.285 Base-Backbone interact. energy: 1.511 local terms energy: -175.168983 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -28.509 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: 50 Temperature: 1.250000 Total energy: -380.339095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.339095 (E_RNA) where: Base-Base interactions energy: -223.104 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.853 local terms energy: -156.381862 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -339.983679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.983679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.983679 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.407 local terms energy: -149.029548 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -265.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.400739 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -71.996 Base-Backbone interact. energy: 0.223 local terms energy: -132.805495 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -4.000 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -768.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.835988 (E_RNA) where: Base-Base interactions energy: -535.318 where: short stacking energy: -225.398 Base-Backbone interact. energy: -1.292 local terms energy: -232.226113 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -736.354873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.354873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.354873 (E_RNA) where: Base-Base interactions energy: -505.181 where: short stacking energy: -222.552 Base-Backbone interact. energy: -0.877 local terms energy: -230.296720 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -715.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.698405 (E_RNA) where: Base-Base interactions energy: -508.360 where: short stacking energy: -226.260 Base-Backbone interact. energy: -0.061 local terms energy: -207.278167 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -57.481 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -646.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.857445 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -194.508 Base-Backbone interact. energy: 0.751 local terms energy: -204.390843 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -599.631050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631050 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.420 local terms energy: -211.285373 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.103 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -550.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184288 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -165.488 Base-Backbone interact. energy: -1.212 local terms energy: -187.330385 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -36.956 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -535.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009702 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -159.154 Base-Backbone interact. energy: -1.006 local terms energy: -167.812504 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -397.515100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.515100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.515100 (E_RNA) where: Base-Base interactions energy: -241.657 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.254 local terms energy: -155.603962 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -11.000 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -296.891566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.891566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891566 (E_RNA) where: Base-Base interactions energy: -166.171 where: short stacking energy: -86.894 Base-Backbone interact. energy: -1.150 local terms energy: -129.570231 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -283.124596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.124596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.124596 (E_RNA) where: Base-Base interactions energy: -139.413 where: short stacking energy: -83.696 Base-Backbone interact. energy: 0.903 local terms energy: -144.614405 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -774.816157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.816157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.816157 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -226.617 Base-Backbone interact. energy: -0.144 local terms energy: -243.782830 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -51.162 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: 52 Temperature: 0.950000 Total energy: -737.989554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.989554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.989554 (E_RNA) where: Base-Base interactions energy: -509.461 where: short stacking energy: -228.516 Base-Backbone interact. energy: -0.860 local terms energy: -227.669031 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -62.155 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -720.332781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.332781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.332781 (E_RNA) where: Base-Base interactions energy: -484.951 where: short stacking energy: -218.773 Base-Backbone interact. energy: -1.552 local terms energy: -233.829476 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -635.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.656444 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.727 local terms energy: -203.607995 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -571.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827366 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -178.766 Base-Backbone interact. energy: 0.337 local terms energy: -213.191480 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -553.314891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314891 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -144.123 Base-Backbone interact. energy: -1.403 local terms energy: -172.431768 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -19.359 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -549.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358272 (E_RNA) where: Base-Base interactions energy: -356.916 where: short stacking energy: -150.854 Base-Backbone interact. energy: -2.022 local terms energy: -190.420370 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -36.719 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -374.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756208 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -111.995 Base-Backbone interact. energy: 0.561 local terms energy: -150.781859 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -223.876816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.876816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.876816 (E_RNA) where: Base-Base interactions energy: -96.256 where: short stacking energy: -51.517 Base-Backbone interact. energy: 4.977 local terms energy: -132.598106 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: 5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -311.409024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409024 (E_RNA) where: Base-Base interactions energy: -165.491 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.590 local terms energy: -145.327937 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -780.708934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.708934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.708934 (E_RNA) where: Base-Base interactions energy: -546.512 where: short stacking energy: -238.571 Base-Backbone interact. energy: 2.857 local terms energy: -237.054609 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -56.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -729.202308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.202308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.202308 (E_RNA) where: Base-Base interactions energy: -496.059 where: short stacking energy: -214.684 Base-Backbone interact. energy: -1.094 local terms energy: -232.048503 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -60.369 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -723.239281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.239281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.239281 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -231.327 Base-Backbone interact. energy: -0.662 local terms energy: -225.352484 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -65.438 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -659.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.151561 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -199.898 Base-Backbone interact. energy: -1.782 local terms energy: -224.431409 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -593.477948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477948 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -185.492 Base-Backbone interact. energy: -1.462 local terms energy: -223.665391 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -31.488 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -568.799113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799113 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.486 local terms energy: -186.129302 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -550.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562635 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.758 local terms energy: -178.509500 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -369.401533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401533 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -117.083 Base-Backbone interact. energy: 0.075 local terms energy: -182.235413 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -358.136502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.136502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.136502 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -116.237 Base-Backbone interact. energy: 0.020 local terms energy: -136.853359 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -10.968 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -295.283106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.283106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283106 (E_RNA) where: Base-Base interactions energy: -163.615 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.791 local terms energy: -130.877602 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -779.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.986477 (E_RNA) where: Base-Base interactions energy: -534.046 where: short stacking energy: -245.136 Base-Backbone interact. energy: -1.439 local terms energy: -244.501559 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -36.924 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -728.226487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.226487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.226487 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -231.365 Base-Backbone interact. energy: 1.321 local terms energy: -245.726126 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -736.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.751424 (E_RNA) where: Base-Base interactions energy: -500.093 where: short stacking energy: -230.385 Base-Backbone interact. energy: -0.291 local terms energy: -236.367234 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -63.723 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -640.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.695709 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -181.641 Base-Backbone interact. energy: -0.273 local terms energy: -215.532808 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -48.557 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -594.723535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723535 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -180.962 Base-Backbone interact. energy: -1.939 local terms energy: -192.769470 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -16.233 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -585.920412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.920412 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.616 local terms energy: -194.328878 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.852 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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -556.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601493 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -160.903 Base-Backbone interact. energy: -1.986 local terms energy: -184.116777 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -33.196 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: 54 Temperature: 1.250000 Total energy: -417.801484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.801484 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -114.281 Base-Backbone interact. energy: 2.899 local terms energy: -162.121508 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -448.972161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.972161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.972161 (E_RNA) where: Base-Base interactions energy: -304.494 where: short stacking energy: -129.351 Base-Backbone interact. energy: 0.085 local terms energy: -144.563276 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -281.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.069772 (E_RNA) where: Base-Base interactions energy: -147.363 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.490 local terms energy: -133.216673 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -809.150347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.150347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.150347 (E_RNA) where: Base-Base interactions energy: -570.994 where: short stacking energy: -248.304 Base-Backbone interact. energy: -0.373 local terms energy: -237.783663 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -743.901204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.901204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.901204 (E_RNA) where: Base-Base interactions energy: -495.767 where: short stacking energy: -228.792 Base-Backbone interact. energy: -0.160 local terms energy: -247.974866 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -725.299253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.299253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.299253 (E_RNA) where: Base-Base interactions energy: -488.587 where: short stacking energy: -216.164 Base-Backbone interact. energy: -1.142 local terms energy: -235.570323 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -60.211 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: 55 Temperature: 1.050000 Total energy: -651.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.227664 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -179.416 Base-Backbone interact. energy: -1.203 local terms energy: -224.180731 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -54.864 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -632.321710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.321710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.321710 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -183.506 Base-Backbone interact. energy: 0.649 local terms energy: -205.163270 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -21.608 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -595.089323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089323 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -173.081 Base-Backbone interact. energy: -2.141 local terms energy: -198.421008 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -496.296034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296034 (E_RNA) where: Base-Base interactions energy: -328.580 where: short stacking energy: -148.096 Base-Backbone interact. energy: -2.265 local terms energy: -165.451016 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -487.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666891 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.554 local terms energy: -172.732570 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -34.358 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: 55 Temperature: 1.300000 Total energy: -393.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745464 (E_RNA) where: Base-Base interactions energy: -222.861 where: short stacking energy: -115.374 Base-Backbone interact. energy: -1.197 local terms energy: -169.688107 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -305.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280694 (E_RNA) where: Base-Base interactions energy: -166.970 where: short stacking energy: -91.702 Base-Backbone interact. energy: -1.274 local terms energy: -137.036255 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -807.955423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.955423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.955423 (E_RNA) where: Base-Base interactions energy: -557.553 where: short stacking energy: -249.274 Base-Backbone interact. energy: -0.067 local terms energy: -250.335447 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -36.763 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -754.462598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.462598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.462598 (E_RNA) where: Base-Base interactions energy: -508.633 where: short stacking energy: -225.209 Base-Backbone interact. energy: -0.884 local terms energy: -244.945887 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -74.500 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -727.749442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.749442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.749442 (E_RNA) where: Base-Base interactions energy: -494.800 where: short stacking energy: -202.098 Base-Backbone interact. energy: -1.007 local terms energy: -231.942287 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.401 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -698.589379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.589379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.589379 (E_RNA) where: Base-Base interactions energy: -480.076 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.746 local terms energy: -217.767741 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -622.638983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.638983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.638983 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.653 local terms energy: -210.237925 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -53.720 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -571.370464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370464 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -162.602 Base-Backbone interact. energy: -1.031 local terms energy: -182.782127 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -535.162586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.162586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.162586 (E_RNA) where: Base-Base interactions energy: -353.247 where: short stacking energy: -186.945 Base-Backbone interact. energy: -2.306 local terms energy: -179.609049 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -528.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209832 (E_RNA) where: Base-Base interactions energy: -351.961 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.648 local terms energy: -175.601519 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -42.732 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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -417.594780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.594780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594780 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.561 local terms energy: -169.354745 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -273.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040111 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -80.210 Base-Backbone interact. energy: -2.160 local terms energy: -127.881034 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -798.639972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.639972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.639972 (E_RNA) where: Base-Base interactions energy: -548.100 where: short stacking energy: -242.940 Base-Backbone interact. energy: -0.776 local terms energy: -249.763422 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -745.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.719960 (E_RNA) where: Base-Base interactions energy: -503.055 where: short stacking energy: -216.589 Base-Backbone interact. energy: 0.398 local terms energy: -243.063481 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -66.731 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -715.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.841055 (E_RNA) where: Base-Base interactions energy: -491.846 where: short stacking energy: -212.028 Base-Backbone interact. energy: -4.244 local terms energy: -219.751141 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -707.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371317 (E_RNA) where: Base-Base interactions energy: -473.476 where: short stacking energy: -211.690 Base-Backbone interact. energy: 0.537 local terms energy: -234.432328 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -71.531 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -625.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.458039 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.916 local terms energy: -199.232464 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -559.593221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593221 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.305 local terms energy: -217.770901 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -529.004687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004687 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -145.260 Base-Backbone interact. energy: 1.444 local terms energy: -189.508746 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -551.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745578 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.774 local terms energy: -197.417104 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -45.749 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -463.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554450 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -126.624 Base-Backbone interact. energy: -1.518 local terms energy: -157.025366 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -315.426438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.426438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.426438 (E_RNA) where: Base-Base interactions energy: -181.676 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.348 local terms energy: -133.401988 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -778.163472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.163472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.163472 (E_RNA) where: Base-Base interactions energy: -525.237 where: short stacking energy: -233.530 Base-Backbone interact. energy: -1.293 local terms energy: -251.634332 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -67.129 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -769.001217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.001217 (E_RNA) where: Base-Base interactions energy: -523.705 where: short stacking energy: -220.943 Base-Backbone interact. energy: -0.923 local terms energy: -244.373527 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -737.806381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.806381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.806381 (E_RNA) where: Base-Base interactions energy: -490.323 where: short stacking energy: -226.808 Base-Backbone interact. energy: -0.589 local terms energy: -246.894137 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -703.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.606906 (E_RNA) where: Base-Base interactions energy: -498.724 where: short stacking energy: -208.221 Base-Backbone interact. energy: 0.499 local terms energy: -205.380926 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -60.431 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -630.674441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.674441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.674441 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -189.561 Base-Backbone interact. energy: -1.571 local terms energy: -208.356076 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -587.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943609 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -184.664 Base-Backbone interact. energy: -0.774 local terms energy: -199.139180 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -43.444 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -534.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353237 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.493 local terms energy: -177.217957 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.807 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -498.714941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714941 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.445 local terms energy: -162.460585 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -460.631330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.631330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631330 (E_RNA) where: Base-Base interactions energy: -279.272 where: short stacking energy: -131.962 Base-Backbone interact. energy: -0.757 local terms energy: -180.602392 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -34.663 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -310.210755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210755 (E_RNA) where: Base-Base interactions energy: -173.295 where: short stacking energy: -86.395 Base-Backbone interact. energy: -1.138 local terms energy: -135.777440 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -781.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.579967 (E_RNA) where: Base-Base interactions energy: -533.962 where: short stacking energy: -249.726 Base-Backbone interact. energy: 1.103 local terms energy: -248.721169 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -73.470 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -782.457828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.457828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.457828 (E_RNA) where: Base-Base interactions energy: -532.794 where: short stacking energy: -240.985 Base-Backbone interact. energy: -0.869 local terms energy: -248.794489 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -68.419 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -702.094449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.094449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.094449 (E_RNA) where: Base-Base interactions energy: -470.200 where: short stacking energy: -221.278 Base-Backbone interact. energy: -0.950 local terms energy: -230.943802 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -712.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.921652 (E_RNA) where: Base-Base interactions energy: -496.197 where: short stacking energy: -201.892 Base-Backbone interact. energy: -1.219 local terms energy: -215.505173 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -26.572 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -638.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.826453 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -181.712 Base-Backbone interact. energy: -2.990 local terms energy: -204.554954 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.271 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -565.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617108 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -168.014 Base-Backbone interact. energy: -1.297 local terms energy: -192.336354 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -551.512299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512299 (E_RNA) where: Base-Base interactions energy: -362.458 where: short stacking energy: -158.221 Base-Backbone interact. energy: -2.595 local terms energy: -186.459534 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -34.388 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.386449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386449 (E_RNA) where: Base-Base interactions energy: -312.677 where: short stacking energy: -137.904 Base-Backbone interact. energy: -1.228 local terms energy: -173.480858 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -29.662 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: 59 Temperature: 1.300000 Total energy: -349.938099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938099 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -106.547 Base-Backbone interact. energy: 1.635 local terms energy: -154.558039 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -283.354148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.354148 (E_RNA) where: Base-Base interactions energy: -153.564 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.747 local terms energy: -129.043469 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -5.977 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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -791.493503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.493503 (E_RNA) where: Base-Base interactions energy: -530.302 where: short stacking energy: -243.890 Base-Backbone interact. energy: -0.794 local terms energy: -260.396735 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -775.104363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.104363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.104363 (E_RNA) where: Base-Base interactions energy: -538.358 where: short stacking energy: -239.331 Base-Backbone interact. energy: 0.447 local terms energy: -237.192476 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -738.437520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.437520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.437520 (E_RNA) where: Base-Base interactions energy: -500.944 where: short stacking energy: -219.871 Base-Backbone interact. energy: -1.411 local terms energy: -236.082355 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -679.191448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.191448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.191448 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -200.154 Base-Backbone interact. energy: -0.408 local terms energy: -242.912451 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -64.388 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -621.086790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.086790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.086790 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -178.960 Base-Backbone interact. energy: -1.535 local terms energy: -203.029031 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -595.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956693 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -168.944 Base-Backbone interact. energy: -1.358 local terms energy: -189.282878 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -41.740 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: 60 Temperature: 1.200000 Total energy: -552.690912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690912 (E_RNA) where: Base-Base interactions energy: -367.142 where: short stacking energy: -147.273 Base-Backbone interact. energy: 1.915 local terms energy: -187.463955 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -483.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.995454 (E_RNA) where: Base-Base interactions energy: -306.767 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.648 local terms energy: -176.580843 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -348.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.447023 (E_RNA) where: Base-Base interactions energy: -198.525 where: short stacking energy: -91.671 Base-Backbone interact. energy: 0.955 local terms energy: -150.876867 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -275.203655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.203655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.203655 (E_RNA) where: Base-Base interactions energy: -136.698 where: short stacking energy: -79.664 Base-Backbone interact. energy: 0.411 local terms energy: -138.915832 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -783.352355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.352355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.352355 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -237.559 Base-Backbone interact. energy: -0.931 local terms energy: -243.761695 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -776.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.665351 (E_RNA) where: Base-Base interactions energy: -526.862 where: short stacking energy: -228.883 Base-Backbone interact. energy: -1.797 local terms energy: -248.006362 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -733.580364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.580364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.580364 (E_RNA) where: Base-Base interactions energy: -493.258 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.975 local terms energy: -238.346908 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -688.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.125150 (E_RNA) where: Base-Base interactions energy: -468.543 where: short stacking energy: -212.022 Base-Backbone interact. energy: -0.200 local terms energy: -219.382340 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -64.673 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -625.383239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.383239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.383239 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -195.009 Base-Backbone interact. energy: -0.741 local terms energy: -193.302884 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -588.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998183 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -176.626 Base-Backbone interact. energy: -1.068 local terms energy: -199.376165 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -549.170315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170315 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -172.633 Base-Backbone interact. energy: 2.650 local terms energy: -179.868551 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -492.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601012 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.640 local terms energy: -165.231354 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -386.187286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.187286 (E_RNA) where: Base-Base interactions energy: -237.629 where: short stacking energy: -103.371 Base-Backbone interact. energy: 1.287 local terms energy: -149.845312 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -282.867792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867792 (E_RNA) where: Base-Base interactions energy: -143.047 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.126 local terms energy: -139.695011 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -791.881810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.881810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.881810 (E_RNA) where: Base-Base interactions energy: -549.003 where: short stacking energy: -239.678 Base-Backbone interact. energy: -0.619 local terms energy: -242.260048 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -786.949642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.949642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949642 (E_RNA) where: Base-Base interactions energy: -536.583 where: short stacking energy: -234.741 Base-Backbone interact. energy: -0.015 local terms energy: -250.351396 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -683.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.559426 (E_RNA) where: Base-Base interactions energy: -466.573 where: short stacking energy: -206.428 Base-Backbone interact. energy: -1.040 local terms energy: -215.946405 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -57.700 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -690.897846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.897846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.897846 (E_RNA) where: Base-Base interactions energy: -473.544 where: short stacking energy: -193.902 Base-Backbone interact. energy: -1.540 local terms energy: -215.813638 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -54.761 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -627.278267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.278267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.278267 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -202.146 Base-Backbone interact. energy: -0.233 local terms energy: -217.928698 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -575.935799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935799 (E_RNA) where: Base-Base interactions energy: -377.027 where: short stacking energy: -166.567 Base-Backbone interact. energy: -1.960 local terms energy: -196.948896 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -41.270 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -562.632105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632105 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -185.286 Base-Backbone interact. energy: 0.491 local terms energy: -188.321950 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -483.149854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.149854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149854 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.483 local terms energy: -180.734753 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -364.210648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.210648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210648 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -101.787 Base-Backbone interact. energy: -2.317 local terms energy: -137.034919 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -15.842 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -318.009239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.009239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.009239 (E_RNA) where: Base-Base interactions energy: -172.952 where: short stacking energy: -88.145 Base-Backbone interact. energy: 1.894 local terms energy: -146.951027 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -783.294085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.294085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.294085 (E_RNA) where: Base-Base interactions energy: -527.852 where: short stacking energy: -238.507 Base-Backbone interact. energy: -0.877 local terms energy: -254.565254 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -40.353 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -777.952152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.952152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.952152 (E_RNA) where: Base-Base interactions energy: -517.950 where: short stacking energy: -221.253 Base-Backbone interact. energy: -1.702 local terms energy: -258.300082 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -691.933783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.933783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.933783 (E_RNA) where: Base-Base interactions energy: -461.928 where: short stacking energy: -212.983 Base-Backbone interact. energy: -1.095 local terms energy: -228.911071 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -29.466 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -706.362850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.362850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.362850 (E_RNA) where: Base-Base interactions energy: -477.329 where: short stacking energy: -219.570 Base-Backbone interact. energy: -0.882 local terms energy: -228.151653 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -63.558 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -608.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056470 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -186.550 Base-Backbone interact. energy: -0.861 local terms energy: -196.754246 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -45.141 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -564.773908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773908 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.893 local terms energy: -191.117448 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -549.868070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868070 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -158.583 Base-Backbone interact. energy: 0.619 local terms energy: -183.034098 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417719 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.960 local terms energy: -155.511082 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -348.005450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.005450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.005450 (E_RNA) where: Base-Base interactions energy: -210.514 where: short stacking energy: -103.802 Base-Backbone interact. energy: 1.950 local terms energy: -139.442064 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -308.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757809 (E_RNA) where: Base-Base interactions energy: -154.767 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.221 local terms energy: -153.769814 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -789.551251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.551251 (E_RNA) where: Base-Base interactions energy: -538.503 where: short stacking energy: -227.745 Base-Backbone interact. energy: -1.889 local terms energy: -249.158894 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -755.911005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.911005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.911005 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -226.184 Base-Backbone interact. energy: -1.320 local terms energy: -245.848307 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -711.214671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.214671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.214671 (E_RNA) where: Base-Base interactions energy: -471.520 where: short stacking energy: -210.685 Base-Backbone interact. energy: -2.594 local terms energy: -237.100680 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -671.767258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.767258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.767258 (E_RNA) where: Base-Base interactions energy: -450.232 where: short stacking energy: -203.971 Base-Backbone interact. energy: -0.394 local terms energy: -221.140717 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -64.731 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -587.237790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.237790 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -170.067 Base-Backbone interact. energy: -2.419 local terms energy: -203.148798 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -573.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912369 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -166.745 Base-Backbone interact. energy: 1.783 local terms energy: -203.273764 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -561.667328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667328 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.507 local terms energy: -180.930117 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -538.554138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554138 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -139.141 Base-Backbone interact. energy: 0.357 local terms energy: -199.315839 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -335.388758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.388758 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.632 local terms energy: -135.005673 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -7.984 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -315.506387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.506387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.506387 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.720 local terms energy: -138.487789 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -793.910989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.910989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.910989 (E_RNA) where: Base-Base interactions energy: -541.925 where: short stacking energy: -225.351 Base-Backbone interact. energy: -2.215 local terms energy: -249.771026 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -723.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.377924 (E_RNA) where: Base-Base interactions energy: -500.240 where: short stacking energy: -220.780 Base-Backbone interact. energy: -0.591 local terms energy: -222.546844 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -757.169014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.169014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.169014 (E_RNA) where: Base-Base interactions energy: -510.561 where: short stacking energy: -231.526 Base-Backbone interact. energy: -1.049 local terms energy: -245.559373 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -65.835 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -699.353456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.353456 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -198.870 Base-Backbone interact. energy: 0.184 local terms energy: -221.453367 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -572.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378525 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -175.942 Base-Backbone interact. energy: 1.583 local terms energy: -196.510341 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -580.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522946 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -165.000 Base-Backbone interact. energy: 0.412 local terms energy: -190.171547 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -535.731636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731636 (E_RNA) where: Base-Base interactions energy: -350.745 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.770 local terms energy: -183.217068 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -26.686 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -485.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.731053 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.934 local terms energy: -165.870833 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -404.870705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.870705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870705 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -112.921 Base-Backbone interact. energy: -1.447 local terms energy: -152.017955 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -20.291 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -279.533135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.533135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.533135 (E_RNA) where: Base-Base interactions energy: -144.580 where: short stacking energy: -91.002 Base-Backbone interact. energy: -0.724 local terms energy: -134.229405 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -796.619816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.619816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.619816 (E_RNA) where: Base-Base interactions energy: -549.824 where: short stacking energy: -247.072 Base-Backbone interact. energy: -0.111 local terms energy: -246.684232 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -755.185455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.185455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.185455 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -220.453 Base-Backbone interact. energy: -1.503 local terms energy: -239.357742 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -64.831 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -730.848775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.848775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.848775 (E_RNA) where: Base-Base interactions energy: -491.576 where: short stacking energy: -223.945 Base-Backbone interact. energy: -2.747 local terms energy: -236.526223 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -702.611136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.611136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.611136 (E_RNA) where: Base-Base interactions energy: -469.125 where: short stacking energy: -214.565 Base-Backbone interact. energy: -0.426 local terms energy: -233.059875 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -587.376181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376181 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -171.580 Base-Backbone interact. energy: 0.574 local terms energy: -215.715593 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -596.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577795 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -187.064 Base-Backbone interact. energy: -1.972 local terms energy: -190.541880 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.693 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -467.263757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.263757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.263757 (E_RNA) where: Base-Base interactions energy: -294.170 where: short stacking energy: -130.379 Base-Backbone interact. energy: 1.918 local terms energy: -175.012343 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -28.286 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: 66 Temperature: 1.250000 Total energy: -541.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.692737 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -145.371 Base-Backbone interact. energy: 1.680 local terms energy: -188.699994 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -26.396 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -475.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679199 (E_RNA) where: Base-Base interactions energy: -288.837 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.718 local terms energy: -186.124439 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -291.961164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.961164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.961164 (E_RNA) where: Base-Base interactions energy: -157.118 where: short stacking energy: -95.502 Base-Backbone interact. energy: 1.401 local terms energy: -136.244546 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -800.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.832949 (E_RNA) where: Base-Base interactions energy: -550.286 where: short stacking energy: -235.678 Base-Backbone interact. energy: -0.575 local terms energy: -249.971269 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -744.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.248522 (E_RNA) where: Base-Base interactions energy: -494.520 where: short stacking energy: -232.462 Base-Backbone interact. energy: -1.074 local terms energy: -248.655059 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -34.538 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -720.183933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.183933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.183933 (E_RNA) where: Base-Base interactions energy: -500.105 where: short stacking energy: -217.416 Base-Backbone interact. energy: -1.021 local terms energy: -219.058458 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -54.379 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -665.647086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.647086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.647086 (E_RNA) where: Base-Base interactions energy: -449.638 where: short stacking energy: -196.883 Base-Backbone interact. energy: -1.182 local terms energy: -214.827153 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -56.078 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -670.951852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.951852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.951852 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -194.058 Base-Backbone interact. energy: -0.149 local terms energy: -229.862735 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -575.490959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490959 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -160.529 Base-Backbone interact. energy: 0.060 local terms energy: -202.232077 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -460.032769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.032769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032769 (E_RNA) where: Base-Base interactions energy: -292.190 where: short stacking energy: -143.697 Base-Backbone interact. energy: 1.240 local terms energy: -169.083223 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -32.283 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -538.499261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499261 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -148.594 Base-Backbone interact. energy: -1.056 local terms energy: -183.892614 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -467.434894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.434894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.434894 (E_RNA) where: Base-Base interactions energy: -308.021 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.023 local terms energy: -159.390243 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -302.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.945448 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -75.899 Base-Backbone interact. energy: -1.490 local terms energy: -157.556032 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -808.491854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.491854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.491854 (E_RNA) where: Base-Base interactions energy: -551.447 where: short stacking energy: -231.846 Base-Backbone interact. energy: -2.198 local terms energy: -254.846590 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -71.112 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -744.080960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.080960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.080960 (E_RNA) where: Base-Base interactions energy: -500.823 where: short stacking energy: -231.638 Base-Backbone interact. energy: -0.638 local terms energy: -242.619113 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -67.551 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -695.151481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.151481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.151481 (E_RNA) where: Base-Base interactions energy: -474.577 where: short stacking energy: -209.898 Base-Backbone interact. energy: -0.745 local terms energy: -219.829808 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -670.803948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.803948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.803948 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -186.870 Base-Backbone interact. energy: 0.731 local terms energy: -219.814858 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -42.287 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -696.197924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.197924 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -225.161 Base-Backbone interact. energy: -0.343 local terms energy: -237.354492 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -76.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -542.007240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.007240 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.553 local terms energy: -182.963657 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -35.659 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: 68 Temperature: 1.200000 Total energy: -542.085325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085325 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.237 local terms energy: -191.193259 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -483.139652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.139652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139652 (E_RNA) where: Base-Base interactions energy: -302.753 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.250 local terms energy: -179.136980 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -454.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.496509 (E_RNA) where: Base-Base interactions energy: -288.895 where: short stacking energy: -125.303 Base-Backbone interact. energy: 2.558 local terms energy: -168.159239 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -305.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.135697 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.315 local terms energy: -140.463659 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -811.379464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.379464 (E_RNA) where: Base-Base interactions energy: -565.611 where: short stacking energy: -237.004 Base-Backbone interact. energy: -0.105 local terms energy: -245.664039 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -70.257 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -754.122498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.122498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.122498 (E_RNA) where: Base-Base interactions energy: -520.113 where: short stacking energy: -241.351 Base-Backbone interact. energy: 0.846 local terms energy: -234.854942 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -675.369696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.369696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.369696 (E_RNA) where: Base-Base interactions energy: -455.216 where: short stacking energy: -213.405 Base-Backbone interact. energy: -0.172 local terms energy: -219.981860 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -659.611774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611774 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -193.246 Base-Backbone interact. energy: 0.078 local terms energy: -208.696555 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -672.558486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.558486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.558486 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -199.007 Base-Backbone interact. energy: -0.489 local terms energy: -217.654724 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -595.141815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141815 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -183.279 Base-Backbone interact. energy: -1.009 local terms energy: -190.103252 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -42.556 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -553.619747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619747 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -151.698 Base-Backbone interact. energy: -1.353 local terms energy: -193.466450 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -34.972 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -500.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385866 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.816 local terms energy: -168.743211 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -416.713097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.713097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713097 (E_RNA) where: Base-Base interactions energy: -243.585 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.214 local terms energy: -172.913987 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -31.075 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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -299.409894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.409894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409894 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.532 local terms energy: -144.049235 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -13.951 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -801.086803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.086803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.086803 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -247.075 Base-Backbone interact. energy: -0.447 local terms energy: -246.293550 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -763.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569022 (E_RNA) where: Base-Base interactions energy: -509.052 where: short stacking energy: -237.985 Base-Backbone interact. energy: -0.114 local terms energy: -254.403109 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -689.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.941597 (E_RNA) where: Base-Base interactions energy: -482.271 where: short stacking energy: -200.020 Base-Backbone interact. energy: -1.886 local terms energy: -205.784797 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -20.665 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: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -662.712374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.712374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.712374 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -205.805 Base-Backbone interact. energy: -0.954 local terms energy: -221.325255 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -28.961 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -661.575566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.575566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.575566 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -187.759 Base-Backbone interact. energy: -0.214 local terms energy: -218.174269 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -30.196 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -585.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877935 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -176.708 Base-Backbone interact. energy: -2.468 local terms energy: -196.819004 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -560.911855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911855 (E_RNA) where: Base-Base interactions energy: -348.401 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.632 local terms energy: -211.878732 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -463.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.464922 (E_RNA) where: Base-Base interactions energy: -306.685 where: short stacking energy: -136.030 Base-Backbone interact. energy: -1.168 local terms energy: -155.611815 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -19.814 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -417.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.899404 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.340 local terms energy: -165.877051 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -326.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.107349 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -98.312 Base-Backbone interact. energy: 5.779 local terms energy: -157.312958 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -11.887 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -810.870232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.870232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.870232 (E_RNA) where: Base-Base interactions energy: -553.677 where: short stacking energy: -245.915 Base-Backbone interact. energy: 0.054 local terms energy: -257.246348 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -75.289 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -745.642656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.642656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642656 (E_RNA) where: Base-Base interactions energy: -503.302 where: short stacking energy: -233.169 Base-Backbone interact. energy: -1.805 local terms energy: -240.535945 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -707.860777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.860777 (E_RNA) where: Base-Base interactions energy: -489.131 where: short stacking energy: -229.979 Base-Backbone interact. energy: -1.369 local terms energy: -217.360197 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -61.807 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -686.600871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.600871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.600871 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.216 local terms energy: -241.726185 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -69.685 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -653.020023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.020023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020023 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -197.833 Base-Backbone interact. energy: -0.706 local terms energy: -215.364056 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -26.080 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -568.004034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004034 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -141.208 Base-Backbone interact. energy: -1.596 local terms energy: -190.616405 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -30.986 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.968132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968132 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.224 local terms energy: -182.907215 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -34.414 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -474.418935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.418935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418935 (E_RNA) where: Base-Base interactions energy: -296.609 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.438 local terms energy: -177.372095 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -418.121527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.121527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.121527 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -136.570 Base-Backbone interact. energy: -1.242 local terms energy: -154.161597 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -34.677 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -301.398848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398848 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -90.897 Base-Backbone interact. energy: -2.389 local terms energy: -149.953992 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -800.614425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.614425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.614425 (E_RNA) where: Base-Base interactions energy: -564.444 where: short stacking energy: -254.825 Base-Backbone interact. energy: -0.863 local terms energy: -235.307763 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -755.346375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.346375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.346375 (E_RNA) where: Base-Base interactions energy: -505.870 where: short stacking energy: -237.900 Base-Backbone interact. energy: -0.664 local terms energy: -248.812527 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -68.177 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -709.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.560962 (E_RNA) where: Base-Base interactions energy: -480.888 where: short stacking energy: -218.187 Base-Backbone interact. energy: -0.188 local terms energy: -228.485144 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -65.825 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -720.426798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426798 (E_RNA) where: Base-Base interactions energy: -502.742 where: short stacking energy: -226.452 Base-Backbone interact. energy: -0.228 local terms energy: -217.456830 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -69.006 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: 72 Temperature: 1.100000 Total energy: -637.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339414 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -201.962 Base-Backbone interact. energy: -0.409 local terms energy: -215.762105 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -30.151 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -581.950334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950334 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -194.447 Base-Backbone interact. energy: -1.824 local terms energy: -179.054136 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -489.033263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033263 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -149.690 Base-Backbone interact. energy: 1.506 local terms energy: -172.745899 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -504.081156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.081156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.081156 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -155.394 Base-Backbone interact. energy: -2.594 local terms energy: -167.186338 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -367.144608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144608 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -97.736 Base-Backbone interact. energy: -1.144 local terms energy: -145.740574 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -16.301 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: 72 Temperature: 1.350000 Total energy: -284.927824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.927824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.927824 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -89.755 Base-Backbone interact. energy: -1.411 local terms energy: -102.801445 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -820.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.541221 (E_RNA) where: Base-Base interactions energy: -545.276 where: short stacking energy: -254.217 Base-Backbone interact. energy: -0.474 local terms energy: -274.791008 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -752.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.749901 (E_RNA) where: Base-Base interactions energy: -518.093 where: short stacking energy: -221.101 Base-Backbone interact. energy: -2.139 local terms energy: -232.517509 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -62.416 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -691.360068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.360068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.360068 (E_RNA) where: Base-Base interactions energy: -464.926 where: short stacking energy: -199.837 Base-Backbone interact. energy: -0.915 local terms energy: -225.518888 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -59.235 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -727.366077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.366077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.366077 (E_RNA) where: Base-Base interactions energy: -503.230 where: short stacking energy: -221.723 Base-Backbone interact. energy: -0.182 local terms energy: -223.954242 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -63.062 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -651.892337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.892337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892337 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -203.806 Base-Backbone interact. energy: -0.818 local terms energy: -210.042128 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -53.386 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -601.030814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030814 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -194.172 Base-Backbone interact. energy: -1.936 local terms energy: -204.608647 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -495.425753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425753 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.429 local terms energy: -190.164591 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -36.748 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -501.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007528 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -145.187 Base-Backbone interact. energy: -1.311 local terms energy: -182.727867 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -355.345951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345951 (E_RNA) where: Base-Base interactions energy: -186.316 where: short stacking energy: -102.692 Base-Backbone interact. energy: -2.252 local terms energy: -166.777863 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -339.184837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.184837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.184837 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.559 local terms energy: -141.419716 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -803.337520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.337520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.337520 (E_RNA) where: Base-Base interactions energy: -530.812 where: short stacking energy: -246.856 Base-Backbone interact. energy: -1.171 local terms energy: -271.354256 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -75.324 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -743.756236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.756236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.756236 (E_RNA) where: Base-Base interactions energy: -502.438 where: short stacking energy: -225.800 Base-Backbone interact. energy: 0.479 local terms energy: -241.797180 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -62.685 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -738.796510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.796510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.796510 (E_RNA) where: Base-Base interactions energy: -507.556 where: short stacking energy: -229.766 Base-Backbone interact. energy: -0.186 local terms energy: -231.054710 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -680.328956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.328956 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -217.955 Base-Backbone interact. energy: -1.153 local terms energy: -214.446813 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -665.697416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.697416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.697416 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -189.343 Base-Backbone interact. energy: -1.136 local terms energy: -222.603939 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -60.092 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -584.354942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354942 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -177.747 Base-Backbone interact. energy: -0.096 local terms energy: -183.042214 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -521.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650596 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -149.821 Base-Backbone interact. energy: -1.229 local terms energy: -174.902806 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -480.319104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.319104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.319104 (E_RNA) where: Base-Base interactions energy: -305.168 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.260 local terms energy: -175.410751 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -36.339 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: 74 Temperature: 1.300000 Total energy: -346.712998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.712998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.712998 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -83.227 Base-Backbone interact. energy: -0.264 local terms energy: -141.410795 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -302.869285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869285 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -80.464 Base-Backbone interact. energy: 0.077 local terms energy: -142.943487 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -812.213213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.213213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.213213 (E_RNA) where: Base-Base interactions energy: -557.482 where: short stacking energy: -251.517 Base-Backbone interact. energy: -0.860 local terms energy: -253.871226 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -751.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.628673 (E_RNA) where: Base-Base interactions energy: -514.061 where: short stacking energy: -234.574 Base-Backbone interact. energy: -0.942 local terms energy: -236.625958 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -756.283310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.283310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.283310 (E_RNA) where: Base-Base interactions energy: -516.626 where: short stacking energy: -233.197 Base-Backbone interact. energy: -0.774 local terms energy: -238.882778 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -76.250 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: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -636.395421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.395421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.395421 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -190.335 Base-Backbone interact. energy: -0.309 local terms energy: -213.811413 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -662.233508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.233508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.233508 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -199.194 Base-Backbone interact. energy: -2.002 local terms energy: -216.311400 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -589.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536123 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.806 local terms energy: -199.326224 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -43.324 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -555.285303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285303 (E_RNA) where: Base-Base interactions energy: -362.903 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.076 local terms energy: -192.306476 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -42.409 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -489.840734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840734 (E_RNA) where: Base-Base interactions energy: -308.984 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.021 local terms energy: -179.835554 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -355.103813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.103813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103813 (E_RNA) where: Base-Base interactions energy: -217.747 where: short stacking energy: -92.906 Base-Backbone interact. energy: 3.314 local terms energy: -140.670870 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -294.047198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.047198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047198 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.417 local terms energy: -132.926271 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -822.904049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.904049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.904049 (E_RNA) where: Base-Base interactions energy: -567.707 where: short stacking energy: -246.381 Base-Backbone interact. energy: -0.014 local terms energy: -255.183361 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -762.838460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.838460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.838460 (E_RNA) where: Base-Base interactions energy: -517.763 where: short stacking energy: -235.214 Base-Backbone interact. energy: -0.122 local terms energy: -244.953584 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -35.040 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -743.222150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.222150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.222150 (E_RNA) where: Base-Base interactions energy: -503.771 where: short stacking energy: -232.038 Base-Backbone interact. energy: 1.732 local terms energy: -241.183223 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -650.042847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.042847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.042847 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -198.337 Base-Backbone interact. energy: -1.139 local terms energy: -218.730291 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -57.815 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -638.224347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.224347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.224347 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -186.981 Base-Backbone interact. energy: -1.234 local terms energy: -190.572793 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -601.710863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710863 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -186.071 Base-Backbone interact. energy: 0.721 local terms energy: -195.396347 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -562.023751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023751 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -157.364 Base-Backbone interact. energy: -2.046 local terms energy: -193.247415 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -474.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.466054 (E_RNA) where: Base-Base interactions energy: -286.642 where: short stacking energy: -124.634 Base-Backbone interact. energy: 1.321 local terms energy: -189.144571 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -26.576 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: 76 Temperature: 1.300000 Total energy: -372.194798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.194798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194798 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -118.892 Base-Backbone interact. energy: 0.392 local terms energy: -137.690226 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -285.506028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.506028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.506028 (E_RNA) where: Base-Base interactions energy: -146.712 where: short stacking energy: -89.032 Base-Backbone interact. energy: -0.542 local terms energy: -138.252264 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -839.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.679175 (E_RNA) where: Base-Base interactions energy: -571.460 where: short stacking energy: -258.957 Base-Backbone interact. energy: -1.593 local terms energy: -266.626527 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -740.124283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.124283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.124283 (E_RNA) where: Base-Base interactions energy: -509.767 where: short stacking energy: -221.664 Base-Backbone interact. energy: -0.430 local terms energy: -229.926696 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -717.547479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.547479 (E_RNA) where: Base-Base interactions energy: -502.317 where: short stacking energy: -215.306 Base-Backbone interact. energy: -1.334 local terms energy: -213.896604 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -51.521 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -662.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.714700 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -196.148 Base-Backbone interact. energy: -2.285 local terms energy: -219.715156 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -57.350 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: 77 Temperature: 1.100000 Total energy: -627.136755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136755 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.603 local terms energy: -209.040299 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -587.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004339 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -173.192 Base-Backbone interact. energy: -1.872 local terms energy: -205.339968 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -569.647776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647776 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -175.677 Base-Backbone interact. energy: -1.485 local terms energy: -187.823549 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.176 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -481.719237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.719237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.719237 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.411 local terms energy: -186.086405 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -388.417578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.417578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.417578 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.765 local terms energy: -160.826855 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -302.291023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.291023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.291023 (E_RNA) where: Base-Base interactions energy: -160.285 where: short stacking energy: -85.653 Base-Backbone interact. energy: 1.544 local terms energy: -143.550113 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -836.938431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.938431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.938431 (E_RNA) where: Base-Base interactions energy: -572.557 where: short stacking energy: -263.810 Base-Backbone interact. energy: -0.374 local terms energy: -264.008298 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -76.587 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -752.769228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.769228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.769228 (E_RNA) where: Base-Base interactions energy: -511.106 where: short stacking energy: -236.745 Base-Backbone interact. energy: 3.392 local terms energy: -245.054934 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -719.781127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.781127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.781127 (E_RNA) where: Base-Base interactions energy: -494.712 where: short stacking energy: -206.359 Base-Backbone interact. energy: -1.417 local terms energy: -223.651814 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -655.822215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.822215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.822215 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -200.007 Base-Backbone interact. energy: -0.974 local terms energy: -219.618868 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -663.422814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.422814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.422814 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -207.119 Base-Backbone interact. energy: -0.384 local terms energy: -221.937750 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -52.627 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -577.344846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344846 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.433 local terms energy: -184.903972 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -533.474476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474476 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -147.141 Base-Backbone interact. energy: -1.060 local terms energy: -176.958376 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -492.815849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815849 (E_RNA) where: Base-Base interactions energy: -322.941 where: short stacking energy: -130.730 Base-Backbone interact. energy: 0.153 local terms energy: -170.028753 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -392.487446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.487446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.487446 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.632 local terms energy: -163.438990 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -295.566237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.566237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.566237 (E_RNA) where: Base-Base interactions energy: -169.066 where: short stacking energy: -96.310 Base-Backbone interact. energy: 0.658 local terms energy: -127.158479 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -829.829077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.829077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.829077 (E_RNA) where: Base-Base interactions energy: -563.912 where: short stacking energy: -259.910 Base-Backbone interact. energy: -0.411 local terms energy: -265.506298 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -761.720136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.720136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.720136 (E_RNA) where: Base-Base interactions energy: -521.789 where: short stacking energy: -226.322 Base-Backbone interact. energy: 0.811 local terms energy: -240.742221 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -708.062770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.062770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.062770 (E_RNA) where: Base-Base interactions energy: -467.533 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.802 local terms energy: -239.727183 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -42.674 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -650.290462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.290462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.290462 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -205.481 Base-Backbone interact. energy: -1.360 local terms energy: -222.998946 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -52.760 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -625.276824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.276824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.276824 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.617 local terms energy: -210.648259 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -569.882260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882260 (E_RNA) where: Base-Base interactions energy: -367.983 where: short stacking energy: -169.956 Base-Backbone interact. energy: -1.441 local terms energy: -200.457605 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -581.789468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.789468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789468 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -169.128 Base-Backbone interact. energy: -1.257 local terms energy: -192.458957 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -492.097993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097993 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.717 local terms energy: -168.165162 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -30.381 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -407.232487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.232487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.232487 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -117.204 Base-Backbone interact. energy: -1.595 local terms energy: -152.956006 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -280.616962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.616962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616962 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.329 local terms energy: -142.606635 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -828.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.291666 (E_RNA) where: Base-Base interactions energy: -559.003 where: short stacking energy: -265.641 Base-Backbone interact. energy: -1.358 local terms energy: -267.930479 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -773.593374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.593374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.593374 (E_RNA) where: Base-Base interactions energy: -545.065 where: short stacking energy: -234.731 Base-Backbone interact. energy: -1.191 local terms energy: -227.337154 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -67.965 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -718.746013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.746013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.746013 (E_RNA) where: Base-Base interactions energy: -482.426 where: short stacking energy: -209.005 Base-Backbone interact. energy: -0.388 local terms energy: -235.932175 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -641.209527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.209527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.209527 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -204.529 Base-Backbone interact. energy: 1.489 local terms energy: -216.894811 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -636.923687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.923687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923687 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -177.542 Base-Backbone interact. energy: -2.149 local terms energy: -205.577515 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -572.547932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547932 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.927 local terms energy: -197.607740 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -562.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503102 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -175.746 Base-Backbone interact. energy: -1.566 local terms energy: -172.361812 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -513.541205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.541205 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.714 local terms energy: -187.884836 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -36.877 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: 80 Temperature: 1.300000 Total energy: -364.702694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.702694 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -106.677 Base-Backbone interact. energy: 1.177 local terms energy: -143.387757 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -11.640 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: 80 Temperature: 1.350000 Total energy: -308.516373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.516373 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -89.673 Base-Backbone interact. energy: -0.387 local terms energy: -150.482762 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -828.162340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.162340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.162340 (E_RNA) where: Base-Base interactions energy: -558.350 where: short stacking energy: -252.342 Base-Backbone interact. energy: -1.054 local terms energy: -268.757681 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -72.653 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -745.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.166178 (E_RNA) where: Base-Base interactions energy: -497.418 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.941 local terms energy: -246.807518 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -69.617 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -716.374955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.374955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.374955 (E_RNA) where: Base-Base interactions energy: -486.509 where: short stacking energy: -224.732 Base-Backbone interact. energy: 0.117 local terms energy: -229.982543 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -61.482 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -658.091073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.091073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.091073 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.847 local terms energy: -214.439180 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -648.903032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.903032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.903032 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -193.880 Base-Backbone interact. energy: -0.239 local terms energy: -214.150517 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -26.721 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -610.599742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599742 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -163.038 Base-Backbone interact. energy: -1.272 local terms energy: -210.387308 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -588.286121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286121 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -159.578 Base-Backbone interact. energy: 0.678 local terms energy: -190.716284 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -483.584170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.584170 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.021 local terms energy: -170.297486 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -365.736792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.736792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.736792 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.886 local terms energy: -158.500312 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -16.430 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -329.630871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.630871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630871 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.504 local terms energy: -146.436313 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -17.372 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -817.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.637464 (E_RNA) where: Base-Base interactions energy: -566.895 where: short stacking energy: -259.314 Base-Backbone interact. energy: -0.086 local terms energy: -250.656169 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -757.115059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.115059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.115059 (E_RNA) where: Base-Base interactions energy: -508.631 where: short stacking energy: -232.453 Base-Backbone interact. energy: -1.395 local terms energy: -247.089328 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -73.122 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: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -710.071904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.071904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.071904 (E_RNA) where: Base-Base interactions energy: -476.342 where: short stacking energy: -212.714 Base-Backbone interact. energy: -0.319 local terms energy: -233.410736 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -60.214 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -676.503280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.503280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.503280 (E_RNA) where: Base-Base interactions energy: -459.023 where: short stacking energy: -194.915 Base-Backbone interact. energy: -0.214 local terms energy: -217.265494 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -602.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030226 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.972 local terms energy: -197.765706 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -612.662696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.662696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662696 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -174.712 Base-Backbone interact. energy: 0.119 local terms energy: -202.057799 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -585.651808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651808 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -161.634 Base-Backbone interact. energy: 0.569 local terms energy: -199.321405 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -27.012 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -492.401461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401461 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.506 local terms energy: -179.525952 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -31.780 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -367.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.013657 (E_RNA) where: Base-Base interactions energy: -201.910 where: short stacking energy: -101.533 Base-Backbone interact. energy: -1.543 local terms energy: -163.560862 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -299.961445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.961445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.961445 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -102.346 Base-Backbone interact. energy: 0.058 local terms energy: -135.257023 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -822.099221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.099221 (E_RNA) where: Base-Base interactions energy: -566.052 where: short stacking energy: -250.103 Base-Backbone interact. energy: -0.180 local terms energy: -255.867296 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -71.322 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -732.475217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.475217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.475217 (E_RNA) where: Base-Base interactions energy: -497.897 where: short stacking energy: -230.867 Base-Backbone interact. energy: -2.720 local terms energy: -231.857259 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -63.478 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -759.025055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.025055 (E_RNA) where: Base-Base interactions energy: -519.483 where: short stacking energy: -216.539 Base-Backbone interact. energy: -1.254 local terms energy: -238.288030 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -694.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.746896 (E_RNA) where: Base-Base interactions energy: -475.941 where: short stacking energy: -206.310 Base-Backbone interact. energy: 0.148 local terms energy: -218.953286 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -598.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367544 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -180.568 Base-Backbone interact. energy: 0.550 local terms energy: -208.656831 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -597.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652108 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -181.136 Base-Backbone interact. energy: 0.680 local terms energy: -186.617876 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -568.830625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830625 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.955 local terms energy: -182.855545 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -458.366770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366770 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.960 local terms energy: -159.833936 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -21.620 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -336.722886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.722886 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.808 local terms energy: -136.228109 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -292.094681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.094681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.094681 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -97.203 Base-Backbone interact. energy: 1.271 local terms energy: -141.586398 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -9.875 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -820.082717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.082717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.082717 (E_RNA) where: Base-Base interactions energy: -556.721 where: short stacking energy: -252.791 Base-Backbone interact. energy: -0.415 local terms energy: -262.945921 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -73.729 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -735.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.282335 (E_RNA) where: Base-Base interactions energy: -496.693 where: short stacking energy: -225.064 Base-Backbone interact. energy: 1.281 local terms energy: -239.869748 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -35.348 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -781.679622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.679622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.679622 (E_RNA) where: Base-Base interactions energy: -537.866 where: short stacking energy: -241.917 Base-Backbone interact. energy: -0.693 local terms energy: -243.120049 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -71.409 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: 84 Temperature: 1.050000 Total energy: -700.790560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.790560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.790560 (E_RNA) where: Base-Base interactions energy: -505.288 where: short stacking energy: -214.304 Base-Backbone interact. energy: -0.247 local terms energy: -195.256015 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -47.685 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -615.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.384670 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -159.078 Base-Backbone interact. energy: -1.122 local terms energy: -205.601712 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -560.889505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889505 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -159.039 Base-Backbone interact. energy: -2.665 local terms energy: -159.675988 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -538.114967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114967 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -142.327 Base-Backbone interact. energy: 5.014 local terms energy: -192.740799 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -37.084 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -465.845581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.845581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845581 (E_RNA) where: Base-Base interactions energy: -297.906 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.645 local terms energy: -167.294534 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -28.785 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -333.431196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.431196 (E_RNA) where: Base-Base interactions energy: -188.361 where: short stacking energy: -103.876 Base-Backbone interact. energy: 0.032 local terms energy: -145.101563 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -328.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.094026 (E_RNA) where: Base-Base interactions energy: -188.246 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.877 local terms energy: -138.971005 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -834.831822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.831822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.831822 (E_RNA) where: Base-Base interactions energy: -568.832 where: short stacking energy: -256.817 Base-Backbone interact. energy: -0.558 local terms energy: -265.442467 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -762.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.027877 (E_RNA) where: Base-Base interactions energy: -516.370 where: short stacking energy: -224.784 Base-Backbone interact. energy: -0.756 local terms energy: -244.902447 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -712.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.996367 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -213.807 Base-Backbone interact. energy: -0.491 local terms energy: -245.248807 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -697.082287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.082287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.082287 (E_RNA) where: Base-Base interactions energy: -474.642 where: short stacking energy: -199.271 Base-Backbone interact. energy: -0.616 local terms energy: -221.825137 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -604.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306362 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -157.681 Base-Backbone interact. energy: -1.015 local terms energy: -205.975902 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -597.583525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583525 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -150.197 Base-Backbone interact. energy: 0.126 local terms energy: -201.640718 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -492.384198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384198 (E_RNA) where: Base-Base interactions energy: -332.820 where: short stacking energy: -136.797 Base-Backbone interact. energy: -2.308 local terms energy: -157.255878 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -461.484285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.484285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484285 (E_RNA) where: Base-Base interactions energy: -293.491 where: short stacking energy: -129.928 Base-Backbone interact. energy: -1.766 local terms energy: -166.227227 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -310.493744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.493744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493744 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -91.419 Base-Backbone interact. energy: 1.921 local terms energy: -124.874527 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -293.454986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.454986 (E_RNA) where: Base-Base interactions energy: -159.559 where: short stacking energy: -82.337 Base-Backbone interact. energy: -1.242 local terms energy: -132.653173 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -832.064203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.064203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.064203 (E_RNA) where: Base-Base interactions energy: -562.832 where: short stacking energy: -266.109 Base-Backbone interact. energy: -0.255 local terms energy: -268.976565 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -83.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -758.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.339962 (E_RNA) where: Base-Base interactions energy: -519.281 where: short stacking energy: -227.515 Base-Backbone interact. energy: -0.360 local terms energy: -238.698733 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -69.803 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -699.031471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.031471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.031471 (E_RNA) where: Base-Base interactions energy: -472.905 where: short stacking energy: -200.998 Base-Backbone interact. energy: -1.405 local terms energy: -224.721294 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -44.445 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -679.908255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.908255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908255 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -193.380 Base-Backbone interact. energy: -0.259 local terms energy: -231.990123 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -55.010 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -640.552901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.552901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.552901 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -196.016 Base-Backbone interact. energy: 1.317 local terms energy: -199.473719 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -635.123127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.123127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123127 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -183.218 Base-Backbone interact. energy: -0.667 local terms energy: -207.914887 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.005 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -489.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684705 (E_RNA) where: Base-Base interactions energy: -317.519 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.159 local terms energy: -172.007383 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -589.275258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275258 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.088 local terms energy: -204.896957 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -342.391406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.391406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391406 (E_RNA) where: Base-Base interactions energy: -188.511 where: short stacking energy: -105.825 Base-Backbone interact. energy: 1.634 local terms energy: -155.513967 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -295.472989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.472989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.472989 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -84.746 Base-Backbone interact. energy: 2.945 local terms energy: -142.215273 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -847.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.005217 (E_RNA) where: Base-Base interactions energy: -580.317 where: short stacking energy: -264.917 Base-Backbone interact. energy: -0.101 local terms energy: -266.587660 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -80.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -777.374208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.374208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.374208 (E_RNA) where: Base-Base interactions energy: -525.611 where: short stacking energy: -228.383 Base-Backbone interact. energy: -0.455 local terms energy: -251.307598 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -711.406921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.406921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.406921 (E_RNA) where: Base-Base interactions energy: -483.090 where: short stacking energy: -202.582 Base-Backbone interact. energy: 0.165 local terms energy: -228.482379 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -710.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.557399 (E_RNA) where: Base-Base interactions energy: -491.082 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.840 local terms energy: -218.635176 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -56.645 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -616.581888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.581888 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.750 local terms energy: -197.812768 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -45.608 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -658.269350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.269350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.269350 (E_RNA) where: Base-Base interactions energy: -452.315 where: short stacking energy: -200.521 Base-Backbone interact. energy: -0.745 local terms energy: -205.209307 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -33.484 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -513.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740745 (E_RNA) where: Base-Base interactions energy: -316.885 where: short stacking energy: -157.124 Base-Backbone interact. energy: 1.633 local terms energy: -198.488199 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -562.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071669 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -168.659 Base-Backbone interact. energy: 0.226 local terms energy: -188.743981 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -39.405 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -327.542856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.542856 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -96.291 Base-Backbone interact. energy: 1.262 local terms energy: -151.434579 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -292.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.949967 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -96.756 Base-Backbone interact. energy: 0.233 local terms energy: -130.169679 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -1.078 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -836.907671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.907671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.907671 (E_RNA) where: Base-Base interactions energy: -569.150 where: short stacking energy: -269.632 Base-Backbone interact. energy: -0.491 local terms energy: -267.266777 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -80.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -782.633489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.633489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.633489 (E_RNA) where: Base-Base interactions energy: -527.004 where: short stacking energy: -237.013 Base-Backbone interact. energy: -0.794 local terms energy: -254.836086 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -73.296 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -710.109126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.109126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.109126 (E_RNA) where: Base-Base interactions energy: -498.399 where: short stacking energy: -213.337 Base-Backbone interact. energy: -0.887 local terms energy: -210.823787 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -703.299795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.299795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.299795 (E_RNA) where: Base-Base interactions energy: -489.249 where: short stacking energy: -231.644 Base-Backbone interact. energy: -0.957 local terms energy: -213.093466 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -660.596949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.596949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.596949 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -177.603 Base-Backbone interact. energy: -1.916 local terms energy: -207.096274 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -647.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.411363 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -189.775 Base-Backbone interact. energy: -0.381 local terms energy: -222.311891 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -34.282 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -537.292935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292935 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.346 local terms energy: -181.913605 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -38.540 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -515.961941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961941 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.447 local terms energy: -175.348670 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.986 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -357.623355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.623355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.623355 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.786 local terms energy: -160.893943 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -292.842346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.842346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842346 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.984 local terms energy: -132.258135 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -2.480 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -825.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.398725 (E_RNA) where: Base-Base interactions energy: -568.353 where: short stacking energy: -265.662 Base-Backbone interact. energy: -1.366 local terms energy: -255.679443 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -781.761175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.761175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.761175 (E_RNA) where: Base-Base interactions energy: -531.444 where: short stacking energy: -239.743 Base-Backbone interact. energy: -0.323 local terms energy: -249.994707 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -71.069 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: 89 Temperature: 1.000000 Total energy: -688.601365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.601365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.601365 (E_RNA) where: Base-Base interactions energy: -466.381 where: short stacking energy: -207.818 Base-Backbone interact. energy: -1.993 local terms energy: -220.227747 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -55.670 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -677.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.910868 (E_RNA) where: Base-Base interactions energy: -459.997 where: short stacking energy: -190.050 Base-Backbone interact. energy: -0.200 local terms energy: -217.713962 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -53.870 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: 89 Temperature: 1.100000 Total energy: -713.311626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.311626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.311626 (E_RNA) where: Base-Base interactions energy: -496.965 where: short stacking energy: -204.592 Base-Backbone interact. energy: -0.573 local terms energy: -215.773737 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -51.468 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -646.840104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.840104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.840104 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.245 local terms energy: -210.192154 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -53.383 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -564.436993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436993 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -164.585 Base-Backbone interact. energy: -1.119 local terms energy: -190.339081 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -519.376639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.376639 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -147.022 Base-Backbone interact. energy: 0.049 local terms energy: -173.058823 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -358.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.945817 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.201 local terms energy: -133.797816 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -296.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.362387 (E_RNA) where: Base-Base interactions energy: -176.130 where: short stacking energy: -90.016 Base-Backbone interact. energy: 0.508 local terms energy: -120.740127 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -838.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.344146 (E_RNA) where: Base-Base interactions energy: -574.159 where: short stacking energy: -261.660 Base-Backbone interact. energy: -0.149 local terms energy: -264.036063 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -79.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -771.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.860376 (E_RNA) where: Base-Base interactions energy: -525.496 where: short stacking energy: -230.701 Base-Backbone interact. energy: -0.082 local terms energy: -246.281768 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -74.173 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -702.042475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.042475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.042475 (E_RNA) where: Base-Base interactions energy: -469.022 where: short stacking energy: -207.628 Base-Backbone interact. energy: -1.057 local terms energy: -231.963407 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -695.831589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.831589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.831589 (E_RNA) where: Base-Base interactions energy: -474.924 where: short stacking energy: -203.319 Base-Backbone interact. energy: -0.980 local terms energy: -219.927540 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -682.314768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.314768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.314768 (E_RNA) where: Base-Base interactions energy: -481.540 where: short stacking energy: -207.628 Base-Backbone interact. energy: -0.487 local terms energy: -200.288181 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -678.267950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.267950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.267950 (E_RNA) where: Base-Base interactions energy: -472.938 where: short stacking energy: -202.944 Base-Backbone interact. energy: -1.193 local terms energy: -204.137154 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -544.284912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.284912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.284912 (E_RNA) where: Base-Base interactions energy: -368.662 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.012 local terms energy: -175.610871 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -538.497263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497263 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -146.908 Base-Backbone interact. energy: -1.405 local terms energy: -167.270338 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -305.471152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471152 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -96.146 Base-Backbone interact. energy: -1.269 local terms energy: -159.600561 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -14.281 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -355.283910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.283910 (E_RNA) where: Base-Base interactions energy: -214.362 where: short stacking energy: -98.572 Base-Backbone interact. energy: -0.515 local terms energy: -140.406906 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -832.303404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.303404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.303404 (E_RNA) where: Base-Base interactions energy: -576.243 where: short stacking energy: -257.358 Base-Backbone interact. energy: -0.583 local terms energy: -255.476795 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -75.466 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -787.860196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.860196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.860196 (E_RNA) where: Base-Base interactions energy: -544.393 where: short stacking energy: -251.791 Base-Backbone interact. energy: -1.189 local terms energy: -242.277501 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -75.499 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -707.171203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.171203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.171203 (E_RNA) where: Base-Base interactions energy: -474.378 where: short stacking energy: -197.365 Base-Backbone interact. energy: -0.438 local terms energy: -232.355192 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -49.547 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: 91 Temperature: 1.050000 Total energy: -685.143531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.143531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.143531 (E_RNA) where: Base-Base interactions energy: -464.738 where: short stacking energy: -194.597 Base-Backbone interact. energy: -1.143 local terms energy: -219.263250 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -706.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.938701 (E_RNA) where: Base-Base interactions energy: -487.461 where: short stacking energy: -210.976 Base-Backbone interact. energy: -0.443 local terms energy: -219.034072 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -694.124123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.124123 (E_RNA) where: Base-Base interactions energy: -488.628 where: short stacking energy: -209.013 Base-Backbone interact. energy: -0.722 local terms energy: -204.774462 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -53.102 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: 91 Temperature: 1.200000 Total energy: -551.425698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425698 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -150.493 Base-Backbone interact. energy: 0.750 local terms energy: -190.774348 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -35.729 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: 91 Temperature: 1.250000 Total energy: -527.071625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071625 (E_RNA) where: Base-Base interactions energy: -353.663 where: short stacking energy: -152.766 Base-Backbone interact. energy: -2.370 local terms energy: -171.038971 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -21.588 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: 91 Temperature: 1.300000 Total energy: -324.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.960617 (E_RNA) where: Base-Base interactions energy: -176.162 where: short stacking energy: -93.026 Base-Backbone interact. energy: -2.520 local terms energy: -146.279292 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -330.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.335305 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -98.821 Base-Backbone interact. energy: -0.137 local terms energy: -137.367267 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -7.147 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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -827.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.322371 (E_RNA) where: Base-Base interactions energy: -570.683 where: short stacking energy: -254.006 Base-Backbone interact. energy: -1.140 local terms energy: -255.498923 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -69.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -787.598865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.598865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.598865 (E_RNA) where: Base-Base interactions energy: -513.622 where: short stacking energy: -228.686 Base-Backbone interact. energy: -0.093 local terms energy: -273.884211 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -721.530108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.530108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.530108 (E_RNA) where: Base-Base interactions energy: -492.736 where: short stacking energy: -223.893 Base-Backbone interact. energy: -0.848 local terms energy: -227.946125 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -61.930 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -683.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.140139 (E_RNA) where: Base-Base interactions energy: -466.138 where: short stacking energy: -181.953 Base-Backbone interact. energy: -0.149 local terms energy: -216.853051 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -705.852799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.852799 (E_RNA) where: Base-Base interactions energy: -482.086 where: short stacking energy: -209.517 Base-Backbone interact. energy: 0.120 local terms energy: -223.887047 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -647.688371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.688371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688371 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -189.333 Base-Backbone interact. energy: 0.060 local terms energy: -203.155416 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -554.334353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334353 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -169.601 Base-Backbone interact. energy: -1.520 local terms energy: -168.177076 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.417 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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -536.957738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957738 (E_RNA) where: Base-Base interactions energy: -353.185 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.415 local terms energy: -183.357673 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -335.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.148558 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -109.746 Base-Backbone interact. energy: -1.037 local terms energy: -139.248898 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -333.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.310725 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -106.918 Base-Backbone interact. energy: 0.591 local terms energy: -155.601359 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -830.651514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.651514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.651514 (E_RNA) where: Base-Base interactions energy: -571.365 where: short stacking energy: -249.708 Base-Backbone interact. energy: -1.441 local terms energy: -257.845854 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -769.532086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.532086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.532086 (E_RNA) where: Base-Base interactions energy: -527.267 where: short stacking energy: -237.443 Base-Backbone interact. energy: -0.206 local terms energy: -242.059444 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -714.180720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.180720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.180720 (E_RNA) where: Base-Base interactions energy: -490.750 where: short stacking energy: -221.813 Base-Backbone interact. energy: -0.995 local terms energy: -222.435221 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -728.718592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.718592 (E_RNA) where: Base-Base interactions energy: -520.294 where: short stacking energy: -214.686 Base-Backbone interact. energy: 2.118 local terms energy: -210.542207 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -49.684 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -680.820581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.820581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.820581 (E_RNA) where: Base-Base interactions energy: -470.202 where: short stacking energy: -188.890 Base-Backbone interact. energy: -1.053 local terms energy: -209.564753 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -690.808811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.808811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.808811 (E_RNA) where: Base-Base interactions energy: -479.329 where: short stacking energy: -190.078 Base-Backbone interact. energy: 1.952 local terms energy: -213.431656 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -58.967 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -574.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210796 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -175.058 Base-Backbone interact. energy: -2.488 local terms energy: -188.224181 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -547.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233156 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -163.754 Base-Backbone interact. energy: 0.449 local terms energy: -175.590651 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.562 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: 93 Temperature: 1.300000 Total energy: -300.479475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.479475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.479475 (E_RNA) where: Base-Base interactions energy: -151.560 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.879 local terms energy: -148.040822 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -349.915133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.915133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.915133 (E_RNA) where: Base-Base interactions energy: -206.632 where: short stacking energy: -82.491 Base-Backbone interact. energy: -1.335 local terms energy: -141.948197 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -824.487057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.487057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.487057 (E_RNA) where: Base-Base interactions energy: -575.255 where: short stacking energy: -239.424 Base-Backbone interact. energy: -1.846 local terms energy: -247.385823 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -70.959 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: 94 Temperature: 0.950000 Total energy: -778.192570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.192570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.192570 (E_RNA) where: Base-Base interactions energy: -535.074 where: short stacking energy: -227.613 Base-Backbone interact. energy: -0.608 local terms energy: -242.510801 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -751.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.312199 (E_RNA) where: Base-Base interactions energy: -505.822 where: short stacking energy: -211.333 Base-Backbone interact. energy: 0.234 local terms energy: -245.724442 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -683.209439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.209439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.209439 (E_RNA) where: Base-Base interactions energy: -466.914 where: short stacking energy: -211.361 Base-Backbone interact. energy: 2.007 local terms energy: -218.301716 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -61.495 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -675.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.976649 (E_RNA) where: Base-Base interactions energy: -463.022 where: short stacking energy: -199.871 Base-Backbone interact. energy: 1.398 local terms energy: -214.352715 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -33.241 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -635.505265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.505265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.505265 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -176.969 Base-Backbone interact. energy: -1.006 local terms energy: -201.750842 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -45.876 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: 94 Temperature: 1.200000 Total energy: -558.400929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.400929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400929 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -171.025 Base-Backbone interact. energy: -1.019 local terms energy: -182.042188 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -31.763 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -488.291977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.291977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291977 (E_RNA) where: Base-Base interactions energy: -326.043 where: short stacking energy: -142.391 Base-Backbone interact. energy: -1.157 local terms energy: -161.091436 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -389.488255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.488255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.488255 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.674 local terms energy: -158.436152 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -299.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.364288 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -78.561 Base-Backbone interact. energy: 0.344 local terms energy: -150.172760 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -2.328 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -830.377763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.377763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.377763 (E_RNA) where: Base-Base interactions energy: -574.079 where: short stacking energy: -253.379 Base-Backbone interact. energy: -2.732 local terms energy: -253.566882 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -68.688 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -773.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.609809 (E_RNA) where: Base-Base interactions energy: -527.061 where: short stacking energy: -225.877 Base-Backbone interact. energy: -0.075 local terms energy: -246.474113 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -70.372 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -746.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.355304 (E_RNA) where: Base-Base interactions energy: -516.034 where: short stacking energy: -225.344 Base-Backbone interact. energy: 0.130 local terms energy: -230.450944 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -665.923346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.923346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.923346 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.842 local terms energy: -193.492654 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -691.963342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.963342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.963342 (E_RNA) where: Base-Base interactions energy: -466.189 where: short stacking energy: -193.867 Base-Backbone interact. energy: -1.085 local terms energy: -224.689264 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -54.795 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -637.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.025944 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.920 local terms energy: -220.193830 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -54.218 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: 95 Temperature: 1.200000 Total energy: -561.577050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577050 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -165.931 Base-Backbone interact. energy: -2.279 local terms energy: -193.755721 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -521.500375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500375 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -156.604 Base-Backbone interact. energy: -1.069 local terms energy: -157.636083 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -29.049 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -330.431971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431971 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.467 local terms energy: -140.907403 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -274.113944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.113944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.113944 (E_RNA) where: Base-Base interactions energy: -144.783 where: short stacking energy: -84.662 Base-Backbone interact. energy: 1.166 local terms energy: -130.496980 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -0.152 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -827.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.026010 (E_RNA) where: Base-Base interactions energy: -563.357 where: short stacking energy: -246.187 Base-Backbone interact. energy: -1.412 local terms energy: -262.256881 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -765.850576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.850576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.850576 (E_RNA) where: Base-Base interactions energy: -513.798 where: short stacking energy: -220.667 Base-Backbone interact. energy: -0.575 local terms energy: -251.477594 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -71.232 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -753.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.401770 (E_RNA) where: Base-Base interactions energy: -515.870 where: short stacking energy: -218.576 Base-Backbone interact. energy: -0.294 local terms energy: -237.237682 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -678.454482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.454482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.454482 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -192.460 Base-Backbone interact. energy: -1.153 local terms energy: -219.017939 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -33.066 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -645.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.138833 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -187.791 Base-Backbone interact. energy: -1.672 local terms energy: -209.021892 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.024 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -644.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.951216 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.418 local terms energy: -227.015549 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -565.021961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021961 (E_RNA) where: Base-Base interactions energy: -354.261 where: short stacking energy: -175.572 Base-Backbone interact. energy: -2.610 local terms energy: -208.151555 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.752 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467568 (E_RNA) where: Base-Base interactions energy: -352.104 where: short stacking energy: -153.377 Base-Backbone interact. energy: 3.880 local terms energy: -171.242974 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -350.672196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.672196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.672196 (E_RNA) where: Base-Base interactions energy: -207.015 where: short stacking energy: -107.199 Base-Backbone interact. energy: -0.620 local terms energy: -143.037241 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -11.281 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -264.826984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.826984 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -78.699 Base-Backbone interact. energy: 0.432 local terms energy: -122.426223 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -835.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.730376 (E_RNA) where: Base-Base interactions energy: -577.950 where: short stacking energy: -260.110 Base-Backbone interact. energy: -1.388 local terms energy: -256.392015 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -74.816 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -741.752374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.752374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.752374 (E_RNA) where: Base-Base interactions energy: -515.179 where: short stacking energy: -202.626 Base-Backbone interact. energy: -1.268 local terms energy: -225.305393 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -736.815386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.815386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.815386 (E_RNA) where: Base-Base interactions energy: -490.552 where: short stacking energy: -225.182 Base-Backbone interact. energy: 0.416 local terms energy: -246.678956 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -74.060 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -662.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.509972 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -195.672 Base-Backbone interact. energy: -1.154 local terms energy: -216.166013 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -50.517 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -632.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.028838 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -176.622 Base-Backbone interact. energy: -1.665 local terms energy: -186.574907 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -626.767813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.767813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.767813 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.427 local terms energy: -208.103487 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -569.178344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178344 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.988 local terms energy: -190.037214 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -556.966581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966581 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -170.195 Base-Backbone interact. energy: 0.238 local terms energy: -188.189737 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -354.532566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532566 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.658 local terms energy: -113.828815 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -8.209 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: 97 Temperature: 1.350000 Total energy: -267.168360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.168360 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -79.047 Base-Backbone interact. energy: 0.293 local terms energy: -139.678725 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -831.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.908238 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -270.759 Base-Backbone interact. energy: -1.065 local terms energy: -258.627017 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -73.097 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -754.882128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.882128 (E_RNA) where: Base-Base interactions energy: -517.375 where: short stacking energy: -220.801 Base-Backbone interact. energy: -0.479 local terms energy: -237.027977 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -734.990028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.990028 (E_RNA) where: Base-Base interactions energy: -485.320 where: short stacking energy: -209.914 Base-Backbone interact. energy: 0.039 local terms energy: -249.709393 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -666.596001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.596001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.596001 (E_RNA) where: Base-Base interactions energy: -452.344 where: short stacking energy: -208.428 Base-Backbone interact. energy: -0.739 local terms energy: -213.512310 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -59.567 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -644.831742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.831742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.831742 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -185.599 Base-Backbone interact. energy: -0.242 local terms energy: -202.345751 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -641.019911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.019911 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -176.459 Base-Backbone interact. energy: -1.738 local terms energy: -206.800165 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -54.421 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -571.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796401 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -181.799 Base-Backbone interact. energy: 3.067 local terms energy: -188.007449 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147857 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -138.366 Base-Backbone interact. energy: -2.482 local terms energy: -160.167966 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -340.941827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941827 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -94.124 Base-Backbone interact. energy: 1.519 local terms energy: -138.156592 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -1.089 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: 98 Temperature: 1.350000 Total energy: -313.011866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.011866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.011866 (E_RNA) where: Base-Base interactions energy: -170.852 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.644 local terms energy: -141.516214 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -817.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.435453 (E_RNA) where: Base-Base interactions energy: -562.945 where: short stacking energy: -238.769 Base-Backbone interact. energy: -1.224 local terms energy: -253.265711 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -756.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.472550 (E_RNA) where: Base-Base interactions energy: -505.136 where: short stacking energy: -227.655 Base-Backbone interact. energy: -0.537 local terms energy: -250.800064 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -743.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.964718 (E_RNA) where: Base-Base interactions energy: -514.425 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.700 local terms energy: -228.839796 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -700.820063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.820063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.820063 (E_RNA) where: Base-Base interactions energy: -486.686 where: short stacking energy: -224.645 Base-Backbone interact. energy: -1.090 local terms energy: -213.043588 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -58.686 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -644.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.349336 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -207.961 Base-Backbone interact. energy: -0.793 local terms energy: -207.903499 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.948 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -636.722151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.722151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.722151 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -183.657 Base-Backbone interact. energy: -0.814 local terms energy: -197.609859 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -43.693 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -600.487803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487803 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -170.545 Base-Backbone interact. energy: -1.440 local terms energy: -190.023750 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -575.034666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034666 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -174.966 Base-Backbone interact. energy: -1.298 local terms energy: -193.653706 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -376.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.191290 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -90.591 Base-Backbone interact. energy: -1.378 local terms energy: -150.919893 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -332.896184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.896184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.896184 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.807 local terms energy: -134.961617 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -821.492520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.492520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.492520 (E_RNA) where: Base-Base interactions energy: -566.644 where: short stacking energy: -245.697 Base-Backbone interact. energy: -1.532 local terms energy: -253.316213 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -73.272 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: 100 Temperature: 0.950000 Total energy: -766.576358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.576358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.576358 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -241.961 Base-Backbone interact. energy: -0.689 local terms energy: -252.372940 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -750.703582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.703582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.703582 (E_RNA) where: Base-Base interactions energy: -515.909 where: short stacking energy: -224.559 Base-Backbone interact. energy: -0.428 local terms energy: -234.366588 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -669.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.074974 (E_RNA) where: Base-Base interactions energy: -474.714 where: short stacking energy: -189.928 Base-Backbone interact. energy: -0.357 local terms energy: -194.004060 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -652.494427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.494427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.494427 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.583 local terms energy: -226.426352 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -54.574 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -621.613659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.613659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.613659 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -172.016 Base-Backbone interact. energy: 4.167 local terms energy: -198.359059 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -567.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427713 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -162.767 Base-Backbone interact. energy: -1.590 local terms energy: -187.392954 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -33.601 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: 100 Temperature: 1.250000 Total energy: -537.817945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817945 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.922 local terms energy: -171.333922 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -40.724 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -431.962535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.962535 (E_RNA) where: Base-Base interactions energy: -277.768 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.580 local terms energy: -153.614514 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -13.844 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: 100 Temperature: 1.350000 Total energy: -281.290343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.290343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.290343 (E_RNA) where: Base-Base interactions energy: -148.344 where: short stacking energy: -80.617 Base-Backbone interact. energy: 0.918 local terms energy: -133.863562 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -810.165278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.165278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.165278 (E_RNA) where: Base-Base interactions energy: -569.230 where: short stacking energy: -247.594 Base-Backbone interact. energy: -0.827 local terms energy: -240.107827 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -36.338 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -770.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.569887 (E_RNA) where: Base-Base interactions energy: -503.805 where: short stacking energy: -230.647 Base-Backbone interact. energy: -1.110 local terms energy: -265.655444 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -76.060 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -754.810217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.810217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.810217 (E_RNA) where: Base-Base interactions energy: -521.765 where: short stacking energy: -221.937 Base-Backbone interact. energy: -0.984 local terms energy: -232.060617 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -56.501 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -692.147032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.147032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.147032 (E_RNA) where: Base-Base interactions energy: -473.533 where: short stacking energy: -186.078 Base-Backbone interact. energy: -0.620 local terms energy: -217.994163 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -55.764 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -610.018173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.018173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018173 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -170.374 Base-Backbone interact. energy: -1.778 local terms energy: -198.949355 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -651.722419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.722419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.722419 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -182.767 Base-Backbone interact. energy: -0.756 local terms energy: -210.686749 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -47.845 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -604.831454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831454 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -163.619 Base-Backbone interact. energy: -3.160 local terms energy: -199.385533 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -36.559 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -560.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282156 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.826 local terms energy: -178.876355 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -432.644106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.644106 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.939 local terms energy: -162.099527 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -295.380642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380642 (E_RNA) where: Base-Base interactions energy: -165.697 where: short stacking energy: -107.351 Base-Backbone interact. energy: 1.155 local terms energy: -130.838576 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -832.382249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.382249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.382249 (E_RNA) where: Base-Base interactions energy: -575.811 where: short stacking energy: -258.075 Base-Backbone interact. energy: -0.252 local terms energy: -256.319164 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -791.225377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.225377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.225377 (E_RNA) where: Base-Base interactions energy: -536.580 where: short stacking energy: -230.680 Base-Backbone interact. energy: -1.136 local terms energy: -253.509036 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -73.700 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -747.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.369475 (E_RNA) where: Base-Base interactions energy: -509.186 where: short stacking energy: -228.548 Base-Backbone interact. energy: -2.663 local terms energy: -235.520309 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -32.192 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -707.874521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.874521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.874521 (E_RNA) where: Base-Base interactions energy: -468.687 where: short stacking energy: -197.283 Base-Backbone interact. energy: -0.782 local terms energy: -238.405564 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -34.848 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -678.188382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.188382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.188382 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -205.914 Base-Backbone interact. energy: -1.065 local terms energy: -201.673749 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -26.287 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -629.227286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.227286 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.801 local terms energy: -199.425344 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -587.099601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099601 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.064 local terms energy: -188.129962 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -577.680069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.680069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680069 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -163.502 Base-Backbone interact. energy: -3.352 local terms energy: -178.233796 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -405.582104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.582104 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -97.990 Base-Backbone interact. energy: 0.695 local terms energy: -168.232782 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -315.272494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.272494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.272494 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.237 local terms energy: -138.203698 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -825.303067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.303067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.303067 (E_RNA) where: Base-Base interactions energy: -567.386 where: short stacking energy: -249.917 Base-Backbone interact. energy: -0.554 local terms energy: -257.362354 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -781.843120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.843120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.843120 (E_RNA) where: Base-Base interactions energy: -552.819 where: short stacking energy: -228.526 Base-Backbone interact. energy: 0.349 local terms energy: -229.372987 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -60.132 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -764.263402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.263402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.263402 (E_RNA) where: Base-Base interactions energy: -530.100 where: short stacking energy: -235.934 Base-Backbone interact. energy: -0.107 local terms energy: -234.056447 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -672.984470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.984470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.984470 (E_RNA) where: Base-Base interactions energy: -455.594 where: short stacking energy: -190.066 Base-Backbone interact. energy: 1.245 local terms energy: -218.635199 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -57.870 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -662.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.949968 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -199.206 Base-Backbone interact. energy: -1.897 local terms energy: -211.377905 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -607.498169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498169 (E_RNA) where: Base-Base interactions energy: -391.422 where: short stacking energy: -181.057 Base-Backbone interact. energy: -0.477 local terms energy: -215.598500 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -589.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582278 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -166.079 Base-Backbone interact. energy: -2.712 local terms energy: -181.006589 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -44.517 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -428.271011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.271011 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -145.107 Base-Backbone interact. energy: 1.314 local terms energy: -165.660421 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -28.648 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -520.741826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.741826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.741826 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -156.005 Base-Backbone interact. energy: -1.946 local terms energy: -177.093223 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.797 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -295.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.233105 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.085 local terms energy: -148.048260 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -838.448616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.448616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.448616 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -257.271 Base-Backbone interact. energy: 0.758 local terms energy: -258.969204 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -66.115 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -769.358021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.358021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.358021 (E_RNA) where: Base-Base interactions energy: -541.693 where: short stacking energy: -235.763 Base-Backbone interact. energy: -0.037 local terms energy: -227.628325 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -37.175 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -743.515386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.515386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.515386 (E_RNA) where: Base-Base interactions energy: -508.653 where: short stacking energy: -216.264 Base-Backbone interact. energy: -1.354 local terms energy: -233.507780 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -62.387 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -682.098217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.098217 (E_RNA) where: Base-Base interactions energy: -454.654 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.424 local terms energy: -227.020511 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -28.281 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -651.290315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.290315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.290315 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.479 local terms energy: -202.313552 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -624.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654191 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -195.790 Base-Backbone interact. energy: 0.049 local terms energy: -209.373867 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -590.104702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104702 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -165.009 Base-Backbone interact. energy: 0.029 local terms energy: -194.931529 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -453.308449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.308449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.308449 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.615 local terms energy: -152.169411 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -29.760 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -495.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630754 (E_RNA) where: Base-Base interactions energy: -329.601 where: short stacking energy: -127.750 Base-Backbone interact. energy: 0.575 local terms energy: -166.604434 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -310.251893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.251893 (E_RNA) where: Base-Base interactions energy: -177.901 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.084 local terms energy: -132.266815 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -832.718475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.718475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.718475 (E_RNA) where: Base-Base interactions energy: -581.256 where: short stacking energy: -254.113 Base-Backbone interact. energy: -0.014 local terms energy: -251.447936 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -65.368 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -769.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.395746 (E_RNA) where: Base-Base interactions energy: -538.191 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.290 local terms energy: -230.914712 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -67.236 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -756.525855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.525855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.525855 (E_RNA) where: Base-Base interactions energy: -522.614 where: short stacking energy: -236.030 Base-Backbone interact. energy: -1.169 local terms energy: -232.742299 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -682.795236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.795236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.795236 (E_RNA) where: Base-Base interactions energy: -463.107 where: short stacking energy: -195.429 Base-Backbone interact. energy: -1.899 local terms energy: -217.789168 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -674.023217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.023217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.023217 (E_RNA) where: Base-Base interactions energy: -449.564 where: short stacking energy: -176.816 Base-Backbone interact. energy: -1.006 local terms energy: -223.453150 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -587.177043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177043 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -181.378 Base-Backbone interact. energy: 1.781 local terms energy: -176.601690 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -585.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229160 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.559 local terms energy: -201.630949 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -531.566993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566993 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -171.563 Base-Backbone interact. energy: 0.922 local terms energy: -162.444690 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -490.537527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537527 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.610 local terms energy: -160.843541 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -333.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621958 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.336 local terms energy: -134.427387 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -784.288319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.288319 (E_RNA) where: Base-Base interactions energy: -544.041 where: short stacking energy: -242.505 Base-Backbone interact. energy: 0.096 local terms energy: -240.343034 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -807.296368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.296368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.296368 (E_RNA) where: Base-Base interactions energy: -572.581 where: short stacking energy: -247.172 Base-Backbone interact. energy: -1.239 local terms energy: -233.476359 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -760.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.968482 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.201 local terms energy: -243.649491 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -691.348740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.348740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.348740 (E_RNA) where: Base-Base interactions energy: -471.765 where: short stacking energy: -208.731 Base-Backbone interact. energy: 0.496 local terms energy: -220.080124 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -683.715820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.715820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.715820 (E_RNA) where: Base-Base interactions energy: -451.678 where: short stacking energy: -187.034 Base-Backbone interact. energy: -0.772 local terms energy: -231.265386 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.533281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533281 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -150.024 Base-Backbone interact. energy: -1.109 local terms energy: -182.643395 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.712 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -567.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678654 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -159.067 Base-Backbone interact. energy: 2.761 local terms energy: -195.600305 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -39.992 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: 106 Temperature: 1.250000 Total energy: -576.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479749 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -182.711 Base-Backbone interact. energy: -1.133 local terms energy: -193.374121 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -481.903811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903811 (E_RNA) where: Base-Base interactions energy: -330.070 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.088 local terms energy: -151.921357 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -291.122471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.122471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122471 (E_RNA) where: Base-Base interactions energy: -157.852 where: short stacking energy: -89.231 Base-Backbone interact. energy: 2.051 local terms energy: -135.321643 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -3.593 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -787.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.333399 (E_RNA) where: Base-Base interactions energy: -541.156 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.890 local terms energy: -245.287138 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -66.112 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -819.454462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.454462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.454462 (E_RNA) where: Base-Base interactions energy: -576.322 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.296 local terms energy: -242.837005 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -735.444240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.444240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.444240 (E_RNA) where: Base-Base interactions energy: -498.390 where: short stacking energy: -213.408 Base-Backbone interact. energy: -0.154 local terms energy: -236.900599 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -68.796 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -691.457994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.457994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.457994 (E_RNA) where: Base-Base interactions energy: -478.146 where: short stacking energy: -205.252 Base-Backbone interact. energy: 1.161 local terms energy: -214.473053 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -26.778 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -674.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.239966 (E_RNA) where: Base-Base interactions energy: -469.445 where: short stacking energy: -202.037 Base-Backbone interact. energy: -1.238 local terms energy: -203.557359 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -589.985357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985357 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -175.605 Base-Backbone interact. energy: 1.261 local terms energy: -207.393163 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -48.961 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: 107 Temperature: 1.200000 Total energy: -560.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054076 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -161.539 Base-Backbone interact. energy: -1.506 local terms energy: -180.833367 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -44.576 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -539.435480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435480 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -158.555 Base-Backbone interact. energy: -3.081 local terms energy: -172.879412 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.140 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -513.113169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113169 (E_RNA) where: Base-Base interactions energy: -332.366 where: short stacking energy: -147.486 Base-Backbone interact. energy: -1.060 local terms energy: -179.687534 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -28.906 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -247.165287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.165287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.165287 (E_RNA) where: Base-Base interactions energy: -133.455 where: short stacking energy: -59.414 Base-Backbone interact. energy: -1.457 local terms energy: -112.252697 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -825.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.678322 (E_RNA) where: Base-Base interactions energy: -571.306 where: short stacking energy: -257.461 Base-Backbone interact. energy: -0.090 local terms energy: -254.282038 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -72.753 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -784.966017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.966017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.966017 (E_RNA) where: Base-Base interactions energy: -534.166 where: short stacking energy: -231.136 Base-Backbone interact. energy: -1.925 local terms energy: -248.874497 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -763.901698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.901698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901698 (E_RNA) where: Base-Base interactions energy: -512.567 where: short stacking energy: -218.214 Base-Backbone interact. energy: -0.652 local terms energy: -250.683220 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -62.745 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: 108 Temperature: 1.050000 Total energy: -726.626020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.626020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.626020 (E_RNA) where: Base-Base interactions energy: -496.237 where: short stacking energy: -215.793 Base-Backbone interact. energy: 1.848 local terms energy: -232.236891 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -59.820 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -643.935597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.935597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.935597 (E_RNA) where: Base-Base interactions energy: -453.349 where: short stacking energy: -203.824 Base-Backbone interact. energy: 0.451 local terms energy: -191.038089 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -53.034 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -606.576554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576554 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -169.585 Base-Backbone interact. energy: -1.004 local terms energy: -185.212021 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -588.938925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938925 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -172.591 Base-Backbone interact. energy: -2.332 local terms energy: -171.506221 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -541.611888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.611888 (E_RNA) where: Base-Base interactions energy: -373.011 where: short stacking energy: -151.403 Base-Backbone interact. energy: -1.143 local terms energy: -167.458035 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -529.903441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903441 (E_RNA) where: Base-Base interactions energy: -349.679 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.996 local terms energy: -179.229107 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -263.632084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.632084 (E_RNA) where: Base-Base interactions energy: -124.250 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.642 local terms energy: -138.739942 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: 3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -820.595383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.595383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.595383 (E_RNA) where: Base-Base interactions energy: -562.314 where: short stacking energy: -242.865 Base-Backbone interact. energy: -0.422 local terms energy: -257.859384 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -72.849 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -772.553272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.553272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.553272 (E_RNA) where: Base-Base interactions energy: -531.024 where: short stacking energy: -226.078 Base-Backbone interact. energy: -0.382 local terms energy: -241.147257 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.500 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -749.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.580347 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -228.592 Base-Backbone interact. energy: -1.034 local terms energy: -250.596770 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -73.415 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -734.185171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.185171 (E_RNA) where: Base-Base interactions energy: -502.800 where: short stacking energy: -221.233 Base-Backbone interact. energy: 0.120 local terms energy: -231.505005 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -670.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.944123 (E_RNA) where: Base-Base interactions energy: -454.243 where: short stacking energy: -195.909 Base-Backbone interact. energy: -1.946 local terms energy: -214.754866 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -33.843 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -585.608218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608218 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -162.179 Base-Backbone interact. energy: 0.189 local terms energy: -190.096632 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -36.699 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -602.291153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291153 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -172.683 Base-Backbone interact. energy: -1.041 local terms energy: -216.879406 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -49.545 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: 109 Temperature: 1.250000 Total energy: -533.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945120 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -166.403 Base-Backbone interact. energy: 1.028 local terms energy: -158.639189 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -530.327309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327309 (E_RNA) where: Base-Base interactions energy: -365.532 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.090 local terms energy: -164.705761 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -279.459433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.459433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.459433 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -73.808 Base-Backbone interact. energy: -1.001 local terms energy: -131.467352 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -827.124943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.124943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.124943 (E_RNA) where: Base-Base interactions energy: -567.653 where: short stacking energy: -258.062 Base-Backbone interact. energy: -1.042 local terms energy: -258.429292 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -783.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.122726 (E_RNA) where: Base-Base interactions energy: -550.008 where: short stacking energy: -231.344 Base-Backbone interact. energy: -1.033 local terms energy: -232.081469 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -738.548294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.548294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.548294 (E_RNA) where: Base-Base interactions energy: -509.175 where: short stacking energy: -205.366 Base-Backbone interact. energy: -2.002 local terms energy: -227.370776 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -52.863 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -722.451093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.451093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.451093 (E_RNA) where: Base-Base interactions energy: -481.610 where: short stacking energy: -206.927 Base-Backbone interact. energy: 1.201 local terms energy: -242.042392 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -31.655 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -665.805490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.805490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.805490 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.689 local terms energy: -209.184154 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -600.951012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951012 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -184.165 Base-Backbone interact. energy: -2.537 local terms energy: -191.535420 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -41.226 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -583.477342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477342 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -155.702 Base-Backbone interact. energy: -2.517 local terms energy: -202.695031 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -543.670804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670804 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.846 local terms energy: -173.599010 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -505.696300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696300 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.550 local terms energy: -168.632982 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -34.566 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -260.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.018718 (E_RNA) where: Base-Base interactions energy: -143.556 where: short stacking energy: -70.319 Base-Backbone interact. energy: 2.483 local terms energy: -118.946609 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -814.404523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.404523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.404523 (E_RNA) where: Base-Base interactions energy: -563.962 where: short stacking energy: -231.381 Base-Backbone interact. energy: -1.250 local terms energy: -249.192245 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -750.596650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.596650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.596650 (E_RNA) where: Base-Base interactions energy: -536.645 where: short stacking energy: -207.486 Base-Backbone interact. energy: -2.713 local terms energy: -211.239330 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -771.294230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.294230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.294230 (E_RNA) where: Base-Base interactions energy: -538.717 where: short stacking energy: -223.012 Base-Backbone interact. energy: 0.646 local terms energy: -233.223282 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -725.932159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.932159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.932159 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -232.483 Base-Backbone interact. energy: -0.085 local terms energy: -237.543132 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -66.068 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -671.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.215641 (E_RNA) where: Base-Base interactions energy: -475.202 where: short stacking energy: -205.844 Base-Backbone interact. energy: 0.245 local terms energy: -196.257896 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.463 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -587.947597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947597 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -178.502 Base-Backbone interact. energy: -1.289 local terms energy: -197.637384 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -559.575292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575292 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -158.093 Base-Backbone interact. energy: -1.959 local terms energy: -188.374938 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -539.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174102 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -143.293 Base-Backbone interact. energy: 2.410 local terms energy: -183.557509 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -512.215620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.215620 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -139.776 Base-Backbone interact. energy: 1.696 local terms energy: -171.419639 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -34.335 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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -295.665332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.665332 (E_RNA) where: Base-Base interactions energy: -157.988 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.425 local terms energy: -137.253134 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -812.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.843193 (E_RNA) where: Base-Base interactions energy: -564.222 where: short stacking energy: -242.077 Base-Backbone interact. energy: -1.465 local terms energy: -247.156160 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -68.852 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: 112 Temperature: 0.950000 Total energy: -746.159891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.159891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.159891 (E_RNA) where: Base-Base interactions energy: -531.600 where: short stacking energy: -218.484 Base-Backbone interact. energy: -1.013 local terms energy: -213.547059 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -750.141276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.141276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.141276 (E_RNA) where: Base-Base interactions energy: -528.871 where: short stacking energy: -205.039 Base-Backbone interact. energy: -1.157 local terms energy: -220.114068 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -710.423137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.423137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.423137 (E_RNA) where: Base-Base interactions energy: -473.638 where: short stacking energy: -215.910 Base-Backbone interact. energy: 3.042 local terms energy: -239.827825 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -583.250087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250087 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -161.367 Base-Backbone interact. energy: 1.304 local terms energy: -195.512754 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -34.207 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -662.647911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.647911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.647911 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.937 local terms energy: -216.139679 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -52.497 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -554.172067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172067 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -165.634 Base-Backbone interact. energy: -1.419 local terms energy: -172.124513 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -33.827 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -543.053796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053796 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -151.913 Base-Backbone interact. energy: -2.806 local terms energy: -179.437496 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -32.800 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: 112 Temperature: 1.300000 Total energy: -513.548671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548671 (E_RNA) where: Base-Base interactions energy: -329.759 where: short stacking energy: -150.525 Base-Backbone interact. energy: 2.114 local terms energy: -185.903342 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -294.649068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649068 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -86.697 Base-Backbone interact. energy: -1.503 local terms energy: -139.470982 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -830.831664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.831664 (E_RNA) where: Base-Base interactions energy: -577.941 where: short stacking energy: -259.414 Base-Backbone interact. energy: -1.834 local terms energy: -251.057603 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -773.844101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.844101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.844101 (E_RNA) where: Base-Base interactions energy: -537.456 where: short stacking energy: -222.310 Base-Backbone interact. energy: -0.757 local terms energy: -235.631326 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -64.327 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -744.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.765434 (E_RNA) where: Base-Base interactions energy: -530.431 where: short stacking energy: -214.688 Base-Backbone interact. energy: 1.520 local terms energy: -215.854957 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -23.767 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -724.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.857875 (E_RNA) where: Base-Base interactions energy: -496.293 where: short stacking energy: -223.009 Base-Backbone interact. energy: -0.289 local terms energy: -228.275221 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -67.386 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -597.085421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085421 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -146.928 Base-Backbone interact. energy: -1.221 local terms energy: -206.842098 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -658.696370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696370 (E_RNA) where: Base-Base interactions energy: -451.608 where: short stacking energy: -192.547 Base-Backbone interact. energy: -1.348 local terms energy: -205.740020 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -27.026 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -512.173513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173513 (E_RNA) where: Base-Base interactions energy: -337.016 where: short stacking energy: -151.627 Base-Backbone interact. energy: -2.567 local terms energy: -172.590675 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -497.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040365 (E_RNA) where: Base-Base interactions energy: -324.460 where: short stacking energy: -130.336 Base-Backbone interact. energy: -1.232 local terms energy: -171.348627 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -497.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.254919 (E_RNA) where: Base-Base interactions energy: -319.658 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.840 local terms energy: -176.756854 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -30.068 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: 113 Temperature: 1.350000 Total energy: -291.491074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.491074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.491074 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -82.326 Base-Backbone interact. energy: -1.170 local terms energy: -137.262276 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -835.574705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.574705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.574705 (E_RNA) where: Base-Base interactions energy: -569.607 where: short stacking energy: -246.973 Base-Backbone interact. energy: -1.950 local terms energy: -264.018014 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -73.886 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -777.996242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.996242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.996242 (E_RNA) where: Base-Base interactions energy: -526.672 where: short stacking energy: -230.205 Base-Backbone interact. energy: -0.859 local terms energy: -250.465421 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -37.317 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -730.205197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.205197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.205197 (E_RNA) where: Base-Base interactions energy: -509.339 where: short stacking energy: -217.079 Base-Backbone interact. energy: 1.661 local terms energy: -222.526576 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -23.241 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -686.708722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.708722 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -198.371 Base-Backbone interact. energy: -1.424 local terms energy: -238.327898 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -61.075 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -647.673464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.673464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.673464 (E_RNA) where: Base-Base interactions energy: -458.367 where: short stacking energy: -198.013 Base-Backbone interact. energy: -2.085 local terms energy: -187.221116 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -579.240161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240161 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.379 local terms energy: -203.582188 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -37.141 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -444.462117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.462117 (E_RNA) where: Base-Base interactions energy: -279.593 where: short stacking energy: -120.605 Base-Backbone interact. energy: 0.027 local terms energy: -164.895840 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -506.916529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916529 (E_RNA) where: Base-Base interactions energy: -343.124 where: short stacking energy: -140.594 Base-Backbone interact. energy: 0.802 local terms energy: -164.594582 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -35.292 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -500.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924652 (E_RNA) where: Base-Base interactions energy: -317.196 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.842 local terms energy: -182.886801 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -301.212848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212848 (E_RNA) where: Base-Base interactions energy: -162.045 where: short stacking energy: -74.985 Base-Backbone interact. energy: 0.644 local terms energy: -139.811490 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -821.941030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.941030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.941030 (E_RNA) where: Base-Base interactions energy: -570.101 where: short stacking energy: -272.760 Base-Backbone interact. energy: -0.493 local terms energy: -251.346297 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -790.775096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.775096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.775096 (E_RNA) where: Base-Base interactions energy: -539.283 where: short stacking energy: -235.913 Base-Backbone interact. energy: -2.404 local terms energy: -249.088573 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -718.180544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.180544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.180544 (E_RNA) where: Base-Base interactions energy: -493.093 where: short stacking energy: -215.225 Base-Backbone interact. energy: -1.383 local terms energy: -223.704632 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -61.942 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -691.079072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.079072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079072 (E_RNA) where: Base-Base interactions energy: -474.401 where: short stacking energy: -200.524 Base-Backbone interact. energy: -0.846 local terms energy: -215.832953 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -684.279481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.279481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.279481 (E_RNA) where: Base-Base interactions energy: -460.763 where: short stacking energy: -204.613 Base-Backbone interact. energy: -1.706 local terms energy: -221.811312 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -600.914900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914900 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -181.831 Base-Backbone interact. energy: -1.076 local terms energy: -206.024001 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -42.733 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -433.208587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.208587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208587 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -135.496 Base-Backbone interact. energy: 1.115 local terms energy: -187.933786 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -508.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.568604 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -149.834 Base-Backbone interact. energy: -1.032 local terms energy: -168.596726 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -431.338251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.338251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338251 (E_RNA) where: Base-Base interactions energy: -278.057 where: short stacking energy: -130.066 Base-Backbone interact. energy: -1.334 local terms energy: -151.947671 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -310.107045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107045 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -80.521 Base-Backbone interact. energy: 1.418 local terms energy: -131.966312 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -26.164 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -791.327367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.327367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.327367 (E_RNA) where: Base-Base interactions energy: -544.481 where: short stacking energy: -226.807 Base-Backbone interact. energy: -1.039 local terms energy: -245.807521 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -62.083 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -804.579468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.579468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.579468 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -253.770 Base-Backbone interact. energy: 1.881 local terms energy: -244.953876 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -713.864527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.864527 (E_RNA) where: Base-Base interactions energy: -488.234 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.828 local terms energy: -224.802331 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -58.509 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -701.133952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.133952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.133952 (E_RNA) where: Base-Base interactions energy: -480.205 where: short stacking energy: -199.538 Base-Backbone interact. energy: -1.396 local terms energy: -219.532536 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -26.758 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -673.111652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.111652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.111652 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.715 local terms energy: -221.618047 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -579.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994569 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.673 local terms energy: -191.474526 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -524.746166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746166 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -137.485 Base-Backbone interact. energy: -2.002 local terms energy: -184.035566 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -407.924999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.924999 (E_RNA) where: Base-Base interactions energy: -233.601 where: short stacking energy: -115.432 Base-Backbone interact. energy: 0.927 local terms energy: -175.250699 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -463.605132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.605132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.605132 (E_RNA) where: Base-Base interactions energy: -314.569 where: short stacking energy: -124.559 Base-Backbone interact. energy: 2.955 local terms energy: -151.990961 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -19.821 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -333.363914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363914 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -91.692 Base-Backbone interact. energy: -1.217 local terms energy: -136.073686 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -808.522832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.522832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.522832 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -244.221 Base-Backbone interact. energy: -0.622 local terms energy: -243.027373 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -816.444094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.444094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.444094 (E_RNA) where: Base-Base interactions energy: -563.320 where: short stacking energy: -250.697 Base-Backbone interact. energy: 0.948 local terms energy: -254.071921 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -710.505692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.505692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.505692 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -193.957 Base-Backbone interact. energy: -0.834 local terms energy: -229.729265 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -665.148463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.148463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.148463 (E_RNA) where: Base-Base interactions energy: -450.668 where: short stacking energy: -182.245 Base-Backbone interact. energy: 1.352 local terms energy: -215.831836 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -43.397 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -690.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.024779 (E_RNA) where: Base-Base interactions energy: -459.231 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.219 local terms energy: -230.575415 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -588.295411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.295411 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.264 local terms energy: -203.531042 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -561.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398924 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -165.921 Base-Backbone interact. energy: 0.918 local terms energy: -198.074192 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -33.664 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -536.267323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267323 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.579 local terms energy: -195.559808 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -24.668 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -409.123364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.123364 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -125.676 Base-Backbone interact. energy: -1.833 local terms energy: -161.853450 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -311.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437053 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.858 local terms energy: -159.680326 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -789.942616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.942616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.942616 (E_RNA) where: Base-Base interactions energy: -541.477 where: short stacking energy: -236.481 Base-Backbone interact. energy: -0.620 local terms energy: -247.845487 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -41.996 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -821.989332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.989332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.989332 (E_RNA) where: Base-Base interactions energy: -573.146 where: short stacking energy: -246.298 Base-Backbone interact. energy: -0.564 local terms energy: -248.279904 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -67.045 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -732.706543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.706543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.706543 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -204.125 Base-Backbone interact. energy: -2.130 local terms energy: -224.452419 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -55.571 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -677.404856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.404856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.404856 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -202.527 Base-Backbone interact. energy: -1.253 local terms energy: -211.616551 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -718.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.789828 (E_RNA) where: Base-Base interactions energy: -484.207 where: short stacking energy: -214.330 Base-Backbone interact. energy: 1.082 local terms energy: -235.664948 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -566.230541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230541 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -177.282 Base-Backbone interact. energy: 0.060 local terms energy: -183.646277 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -26.920 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -563.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132015 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.536 local terms energy: -172.863259 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.967 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: 118 Temperature: 1.250000 Total energy: -553.435762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.435762 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -161.741 Base-Backbone interact. energy: -1.326 local terms energy: -186.261498 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -47.771 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -312.048908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.048908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.048908 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -93.168 Base-Backbone interact. energy: 0.980 local terms energy: -134.657817 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -4.196 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -358.901877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901877 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -113.702 Base-Backbone interact. energy: 1.138 local terms energy: -132.108869 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -785.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.633020 (E_RNA) where: Base-Base interactions energy: -540.875 where: short stacking energy: -242.338 Base-Backbone interact. energy: -0.835 local terms energy: -243.922808 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -61.970 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -808.674188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.674188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.674188 (E_RNA) where: Base-Base interactions energy: -543.326 where: short stacking energy: -248.193 Base-Backbone interact. energy: -0.836 local terms energy: -264.512209 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -764.309898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.309898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.309898 (E_RNA) where: Base-Base interactions energy: -541.493 where: short stacking energy: -229.551 Base-Backbone interact. energy: -0.346 local terms energy: -222.470670 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -697.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.169303 (E_RNA) where: Base-Base interactions energy: -455.939 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.431 local terms energy: -240.799445 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -59.670 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -657.330003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.330003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.330003 (E_RNA) where: Base-Base interactions energy: -449.115 where: short stacking energy: -194.536 Base-Backbone interact. energy: -1.634 local terms energy: -206.581278 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -54.433 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -600.401195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401195 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -186.057 Base-Backbone interact. energy: -1.522 local terms energy: -205.100102 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -600.172019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.172019 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -173.001 Base-Backbone interact. energy: 1.024 local terms energy: -191.490887 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -516.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504383 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.857 local terms energy: -179.205648 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -313.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.294356 (E_RNA) where: Base-Base interactions energy: -162.241 where: short stacking energy: -106.918 Base-Backbone interact. energy: -1.247 local terms energy: -149.805648 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -394.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.036121 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.998 local terms energy: -150.372576 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -829.306541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.306541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.306541 (E_RNA) where: Base-Base interactions energy: -573.202 where: short stacking energy: -256.167 Base-Backbone interact. energy: 0.119 local terms energy: -256.223606 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -760.777354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.777354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.777354 (E_RNA) where: Base-Base interactions energy: -520.502 where: short stacking energy: -225.195 Base-Backbone interact. energy: -0.744 local terms energy: -239.531244 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -738.111892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.111892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.111892 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -200.325 Base-Backbone interact. energy: 0.613 local terms energy: -218.921497 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -718.541750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.541750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.541750 (E_RNA) where: Base-Base interactions energy: -487.208 where: short stacking energy: -217.295 Base-Backbone interact. energy: -0.751 local terms energy: -230.582361 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -61.664 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -650.347094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.347094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.347094 (E_RNA) where: Base-Base interactions energy: -456.102 where: short stacking energy: -182.049 Base-Backbone interact. energy: -3.451 local terms energy: -190.794249 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -592.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837141 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -187.597 Base-Backbone interact. energy: 0.161 local terms energy: -193.283075 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -573.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751861 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -140.469 Base-Backbone interact. energy: -1.225 local terms energy: -191.479013 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -475.729155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.729155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.729155 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -138.430 Base-Backbone interact. energy: 0.569 local terms energy: -167.042783 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -24.574 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -396.411904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.411904 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.772 local terms energy: -154.756224 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -279.815462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815462 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.970 local terms energy: -124.985960 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -834.140341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.140341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.140341 (E_RNA) where: Base-Base interactions energy: -578.092 where: short stacking energy: -246.176 Base-Backbone interact. energy: -0.153 local terms energy: -255.895300 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -773.428750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.428750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.428750 (E_RNA) where: Base-Base interactions energy: -525.842 where: short stacking energy: -229.764 Base-Backbone interact. energy: -1.278 local terms energy: -246.309301 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -39.265 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -732.687067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.687067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.687067 (E_RNA) where: Base-Base interactions energy: -507.971 where: short stacking energy: -210.240 Base-Backbone interact. energy: -1.678 local terms energy: -223.037382 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -724.783341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.783341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.783341 (E_RNA) where: Base-Base interactions energy: -509.599 where: short stacking energy: -207.841 Base-Backbone interact. energy: -1.854 local terms energy: -213.329594 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -689.437262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.437262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.437262 (E_RNA) where: Base-Base interactions energy: -467.053 where: short stacking energy: -190.086 Base-Backbone interact. energy: -0.469 local terms energy: -221.915060 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -58.643 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -600.888995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.888995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888995 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -177.820 Base-Backbone interact. energy: -1.329 local terms energy: -194.798107 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -562.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448061 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.628 local terms energy: -191.771931 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -484.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520035 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -147.496 Base-Backbone interact. energy: 0.656 local terms energy: -175.182679 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -389.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484904 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.189 local terms energy: -168.485096 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -22.617 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: 121 Temperature: 1.350000 Total energy: -290.138908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.138908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.138908 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -94.193 Base-Backbone interact. energy: 0.603 local terms energy: -137.995680 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -828.730979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.730979 (E_RNA) where: Base-Base interactions energy: -565.619 where: short stacking energy: -254.982 Base-Backbone interact. energy: -1.047 local terms energy: -262.064903 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -77.353 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -774.001695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.001695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.001695 (E_RNA) where: Base-Base interactions energy: -541.193 where: short stacking energy: -211.859 Base-Backbone interact. energy: -1.117 local terms energy: -231.691346 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -740.849998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.849998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.849998 (E_RNA) where: Base-Base interactions energy: -513.587 where: short stacking energy: -209.052 Base-Backbone interact. energy: -0.405 local terms energy: -226.857550 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -743.636704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.636704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.636704 (E_RNA) where: Base-Base interactions energy: -515.791 where: short stacking energy: -203.232 Base-Backbone interact. energy: -1.415 local terms energy: -226.431348 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -699.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.111342 (E_RNA) where: Base-Base interactions energy: -470.100 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.421 local terms energy: -228.590719 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -579.617581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617581 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.704 local terms energy: -196.617183 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -543.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560529 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.843 local terms energy: -193.566851 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -36.877 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: 122 Temperature: 1.250000 Total energy: -480.068648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.068648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068648 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -130.293 Base-Backbone interact. energy: 2.260 local terms energy: -175.575345 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -32.274 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -349.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.397528 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -99.829 Base-Backbone interact. energy: -1.088 local terms energy: -144.980912 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -12.788 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: 122 Temperature: 1.350000 Total energy: -300.699952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.699952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.699952 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.319 local terms energy: -145.955199 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -832.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.876036 (E_RNA) where: Base-Base interactions energy: -571.411 where: short stacking energy: -270.256 Base-Backbone interact. energy: -0.843 local terms energy: -260.622058 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -77.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -770.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.951650 (E_RNA) where: Base-Base interactions energy: -545.847 where: short stacking energy: -229.040 Base-Backbone interact. energy: -1.582 local terms energy: -223.522717 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -743.514737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.514737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.514737 (E_RNA) where: Base-Base interactions energy: -508.752 where: short stacking energy: -215.106 Base-Backbone interact. energy: -1.401 local terms energy: -233.361370 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -728.495059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.495059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495059 (E_RNA) where: Base-Base interactions energy: -502.909 where: short stacking energy: -226.161 Base-Backbone interact. energy: -2.421 local terms energy: -223.164970 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -61.764 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -690.902166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.902166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.902166 (E_RNA) where: Base-Base interactions energy: -468.760 where: short stacking energy: -215.956 Base-Backbone interact. energy: -0.853 local terms energy: -221.288591 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -65.017 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -594.694901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694901 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -171.201 Base-Backbone interact. energy: -1.325 local terms energy: -198.873960 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -534.883206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883206 (E_RNA) where: Base-Base interactions energy: -351.813 where: short stacking energy: -147.240 Base-Backbone interact. energy: 0.415 local terms energy: -183.485497 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -32.687 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -447.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.522294 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.615 local terms energy: -170.034715 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -305.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.826032 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -85.092 Base-Backbone interact. energy: -1.177 local terms energy: -161.458070 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -289.736130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.736130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.736130 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.398 local terms energy: -135.938853 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -834.792214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.792214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.792214 (E_RNA) where: Base-Base interactions energy: -575.921 where: short stacking energy: -268.668 Base-Backbone interact. energy: -2.307 local terms energy: -256.564142 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -77.238 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -777.441330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.441330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.441330 (E_RNA) where: Base-Base interactions energy: -531.892 where: short stacking energy: -223.872 Base-Backbone interact. energy: -2.014 local terms energy: -243.534890 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -57.244 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -744.063669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.063669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.063669 (E_RNA) where: Base-Base interactions energy: -523.021 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.158 local terms energy: -220.883976 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -732.354179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.354179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.354179 (E_RNA) where: Base-Base interactions energy: -520.018 where: short stacking energy: -196.818 Base-Backbone interact. energy: -1.720 local terms energy: -210.615904 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -696.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.829112 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -203.388 Base-Backbone interact. energy: 0.495 local terms energy: -222.944623 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -571.693959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693959 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.675 local terms energy: -191.706710 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -37.603 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -540.276841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276841 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.001 local terms energy: -160.421891 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -437.012516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.012516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.012516 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.523 local terms energy: -168.334005 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -21.724 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -300.088517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.088517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088517 (E_RNA) where: Base-Base interactions energy: -148.772 where: short stacking energy: -95.434 Base-Backbone interact. energy: 0.125 local terms energy: -151.441873 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -279.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582430 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -70.366 Base-Backbone interact. energy: -0.375 local terms energy: -135.056599 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -817.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.973247 (E_RNA) where: Base-Base interactions energy: -559.792 where: short stacking energy: -254.942 Base-Backbone interact. energy: -0.406 local terms energy: -257.775449 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -761.322693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.322693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.322693 (E_RNA) where: Base-Base interactions energy: -524.945 where: short stacking energy: -232.988 Base-Backbone interact. energy: -1.160 local terms energy: -235.217649 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -723.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.277484 (E_RNA) where: Base-Base interactions energy: -496.174 where: short stacking energy: -206.318 Base-Backbone interact. energy: -0.724 local terms energy: -226.379099 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -59.683 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -726.930503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.930503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.930503 (E_RNA) where: Base-Base interactions energy: -519.473 where: short stacking energy: -208.335 Base-Backbone interact. energy: -0.608 local terms energy: -206.849980 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -681.818566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.818566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.818566 (E_RNA) where: Base-Base interactions energy: -444.517 where: short stacking energy: -218.679 Base-Backbone interact. energy: -0.089 local terms energy: -237.212909 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -67.315 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -608.646586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646586 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -191.701 Base-Backbone interact. energy: 0.150 local terms energy: -216.451022 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -551.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913920 (E_RNA) where: Base-Base interactions energy: -352.234 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.301 local terms energy: -199.378948 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -501.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094997 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.757 local terms energy: -187.445252 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -35.845 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -305.748986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748986 (E_RNA) where: Base-Base interactions energy: -166.403 where: short stacking energy: -103.081 Base-Backbone interact. energy: 4.355 local terms energy: -143.700768 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -275.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.165679 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -61.814 Base-Backbone interact. energy: 0.874 local terms energy: -133.043156 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 2.823 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -815.648448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.648448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.648448 (E_RNA) where: Base-Base interactions energy: -560.148 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.680 local terms energy: -254.820174 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -768.895373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.895373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.895373 (E_RNA) where: Base-Base interactions energy: -537.131 where: short stacking energy: -228.185 Base-Backbone interact. energy: -1.969 local terms energy: -229.795133 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -741.788559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.788559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.788559 (E_RNA) where: Base-Base interactions energy: -520.002 where: short stacking energy: -221.606 Base-Backbone interact. energy: 1.156 local terms energy: -222.941809 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -703.485707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485707 (E_RNA) where: Base-Base interactions energy: -468.527 where: short stacking energy: -203.398 Base-Backbone interact. energy: -0.293 local terms energy: -234.666689 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -36.655 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -675.967937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967937 (E_RNA) where: Base-Base interactions energy: -462.205 where: short stacking energy: -210.392 Base-Backbone interact. energy: -1.345 local terms energy: -212.418004 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -22.344 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -594.863591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863591 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.509 local terms energy: -187.767167 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -34.936 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -562.777361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777361 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -167.998 Base-Backbone interact. energy: 1.080 local terms energy: -184.043873 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -40.670 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -541.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.401414 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -148.866 Base-Backbone interact. energy: 1.709 local terms energy: -184.000412 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -33.740 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -360.525138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.525138 (E_RNA) where: Base-Base interactions energy: -214.717 where: short stacking energy: -105.732 Base-Backbone interact. energy: -2.484 local terms energy: -143.323819 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -15.437 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -270.231239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.231239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.231239 (E_RNA) where: Base-Base interactions energy: -133.279 where: short stacking energy: -82.283 Base-Backbone interact. energy: -1.702 local terms energy: -135.249941 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -818.620376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.620376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.620376 (E_RNA) where: Base-Base interactions energy: -556.471 where: short stacking energy: -252.032 Base-Backbone interact. energy: -0.645 local terms energy: -261.504123 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -75.612 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: 127 Temperature: 0.950000 Total energy: -757.438718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.438718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.438718 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -211.306 Base-Backbone interact. energy: -3.181 local terms energy: -215.584481 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -758.525965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.525965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.525965 (E_RNA) where: Base-Base interactions energy: -515.979 where: short stacking energy: -206.444 Base-Backbone interact. energy: -0.301 local terms energy: -242.246080 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -671.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.667148 (E_RNA) where: Base-Base interactions energy: -458.010 where: short stacking energy: -192.821 Base-Backbone interact. energy: -1.017 local terms energy: -212.640329 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.006 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -662.470635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.470635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.470635 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.684 local terms energy: -218.239915 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -62.939 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -614.450868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.450868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450868 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.956 local terms energy: -207.889563 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -562.847009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847009 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.085 local terms energy: -190.883347 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -498.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.005806 (E_RNA) where: Base-Base interactions energy: -315.713 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.122 local terms energy: -182.171526 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -39.592 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -336.208319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.208319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.208319 (E_RNA) where: Base-Base interactions energy: -178.348 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.466 local terms energy: -157.394240 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -290.070260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.070260 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -95.393 Base-Backbone interact. energy: 1.347 local terms energy: -124.312662 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -813.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.295143 (E_RNA) where: Base-Base interactions energy: -575.088 where: short stacking energy: -255.616 Base-Backbone interact. energy: -0.119 local terms energy: -238.087262 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -750.935160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.935160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.935160 (E_RNA) where: Base-Base interactions energy: -528.883 where: short stacking energy: -212.826 Base-Backbone interact. energy: -0.670 local terms energy: -221.382321 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -765.633554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.633554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.633554 (E_RNA) where: Base-Base interactions energy: -536.996 where: short stacking energy: -225.858 Base-Backbone interact. energy: -1.211 local terms energy: -227.426662 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -662.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.854332 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -209.547 Base-Backbone interact. energy: 0.283 local terms energy: -216.291950 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -28.524 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -664.765404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.765404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.765404 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -217.002 Base-Backbone interact. energy: 3.258 local terms energy: -203.195634 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -638.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.581316 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -186.291 Base-Backbone interact. energy: -2.798 local terms energy: -212.940488 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -28.776 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -577.501280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501280 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -177.067 Base-Backbone interact. energy: -1.891 local terms energy: -187.644632 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -493.528279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528279 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -138.389 Base-Backbone interact. energy: 1.600 local terms energy: -162.837595 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -343.460130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460130 (E_RNA) where: Base-Base interactions energy: -214.347 where: short stacking energy: -110.642 Base-Backbone interact. energy: -1.517 local terms energy: -127.595502 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -298.977186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.977186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.977186 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.564 local terms energy: -141.657406 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -829.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.345838 (E_RNA) where: Base-Base interactions energy: -571.936 where: short stacking energy: -254.686 Base-Backbone interact. energy: -0.182 local terms energy: -257.227992 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -75.226 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: 129 Temperature: 0.950000 Total energy: -770.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.556723 (E_RNA) where: Base-Base interactions energy: -530.349 where: short stacking energy: -227.603 Base-Backbone interact. energy: -0.038 local terms energy: -240.170295 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -38.174 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -713.824337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.824337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.824337 (E_RNA) where: Base-Base interactions energy: -486.368 where: short stacking energy: -204.273 Base-Backbone interact. energy: -0.769 local terms energy: -226.686796 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -34.889 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -681.029829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.029829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.029829 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.458 local terms energy: -236.252076 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -637.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.597155 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.686 local terms energy: -206.822305 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.770 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -618.975762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.975762 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -206.934 Base-Backbone interact. energy: -0.227 local terms energy: -193.498767 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -587.783394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783394 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -179.642 Base-Backbone interact. energy: -2.039 local terms energy: -194.769320 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -42.586 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -466.326629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.326629 (E_RNA) where: Base-Base interactions energy: -290.254 where: short stacking energy: -120.372 Base-Backbone interact. energy: 0.368 local terms energy: -176.440717 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -29.054 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -331.398333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.398333 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -77.462 Base-Backbone interact. energy: -2.867 local terms energy: -151.067797 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -34.515 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -337.784950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.784950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784950 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -83.916 Base-Backbone interact. energy: -1.041 local terms energy: -154.142912 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -774.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.915927 (E_RNA) where: Base-Base interactions energy: -529.033 where: short stacking energy: -237.118 Base-Backbone interact. energy: -0.379 local terms energy: -245.503905 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -810.929067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.929067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.929067 (E_RNA) where: Base-Base interactions energy: -556.128 where: short stacking energy: -240.257 Base-Backbone interact. energy: 0.771 local terms energy: -255.572990 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -691.189912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.189912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.189912 (E_RNA) where: Base-Base interactions energy: -454.763 where: short stacking energy: -211.038 Base-Backbone interact. energy: 0.940 local terms energy: -237.367167 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -699.287055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.287055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.287055 (E_RNA) where: Base-Base interactions energy: -498.071 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.335 local terms energy: -200.881876 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -642.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.571384 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.273 local terms energy: -213.423602 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -597.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582254 (E_RNA) where: Base-Base interactions energy: -397.378 where: short stacking energy: -163.668 Base-Backbone interact. energy: -1.153 local terms energy: -199.051000 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453358 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -180.300 Base-Backbone interact. energy: 0.485 local terms energy: -174.288019 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -493.795148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.795148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.795148 (E_RNA) where: Base-Base interactions energy: -315.493 where: short stacking energy: -153.455 Base-Backbone interact. energy: 0.997 local terms energy: -179.298634 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -322.265192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.265192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.265192 (E_RNA) where: Base-Base interactions energy: -174.152 where: short stacking energy: -105.396 Base-Backbone interact. energy: 3.628 local terms energy: -151.741005 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -284.120324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.120324 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -62.892 Base-Backbone interact. energy: 1.897 local terms energy: -140.982029 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -774.769349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.769349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.769349 (E_RNA) where: Base-Base interactions energy: -529.133 where: short stacking energy: -225.391 Base-Backbone interact. energy: -2.008 local terms energy: -243.628608 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -803.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.789030 (E_RNA) where: Base-Base interactions energy: -548.671 where: short stacking energy: -247.470 Base-Backbone interact. energy: -1.130 local terms energy: -253.988239 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -720.606883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.606883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.606883 (E_RNA) where: Base-Base interactions energy: -479.174 where: short stacking energy: -220.984 Base-Backbone interact. energy: 0.281 local terms energy: -241.713896 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -720.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.543512 (E_RNA) where: Base-Base interactions energy: -509.473 where: short stacking energy: -214.892 Base-Backbone interact. energy: 1.024 local terms energy: -212.094231 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -629.955337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.955337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.955337 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -181.629 Base-Backbone interact. energy: -0.463 local terms energy: -195.225118 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -615.030208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030208 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -200.176 Base-Backbone interact. energy: 4.149 local terms energy: -196.470977 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -551.534883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534883 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.000 local terms energy: -178.439237 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -457.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399195 (E_RNA) where: Base-Base interactions energy: -290.929 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.666 local terms energy: -165.804603 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -318.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.764948 (E_RNA) where: Base-Base interactions energy: -159.279 where: short stacking energy: -99.627 Base-Backbone interact. energy: -1.225 local terms energy: -158.260121 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -13.969 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -311.212368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.212368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.212368 (E_RNA) where: Base-Base interactions energy: -169.901 where: short stacking energy: -79.798 Base-Backbone interact. energy: 0.355 local terms energy: -141.666213 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -815.945393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.945393 (E_RNA) where: Base-Base interactions energy: -554.573 where: short stacking energy: -244.905 Base-Backbone interact. energy: -0.314 local terms energy: -261.058581 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -773.976736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.976736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.976736 (E_RNA) where: Base-Base interactions energy: -537.642 where: short stacking energy: -212.742 Base-Backbone interact. energy: -1.495 local terms energy: -234.839435 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -38.651 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -749.214587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214587 (E_RNA) where: Base-Base interactions energy: -531.967 where: short stacking energy: -226.724 Base-Backbone interact. energy: -2.816 local terms energy: -214.431718 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -54.791 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -715.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.384662 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -243.410 Base-Backbone interact. energy: -1.474 local terms energy: -233.216403 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -67.177 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -632.712517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.712517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.712517 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -183.794 Base-Backbone interact. energy: -0.321 local terms energy: -208.583145 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -612.530103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530103 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -196.809 Base-Backbone interact. energy: -0.159 local terms energy: -191.136033 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -547.682938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682938 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -176.519 Base-Backbone interact. energy: 1.324 local terms energy: -184.206047 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -26.817 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -497.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.993248 (E_RNA) where: Base-Base interactions energy: -314.296 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.587 local terms energy: -183.110291 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -336.299454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299454 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.932 local terms energy: -161.929769 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -290.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.695580 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -102.908 Base-Backbone interact. energy: 0.126 local terms energy: -126.714192 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -821.100558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.100558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100558 (E_RNA) where: Base-Base interactions energy: -567.919 where: short stacking energy: -259.859 Base-Backbone interact. energy: -1.217 local terms energy: -251.964833 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -765.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.623321 (E_RNA) where: Base-Base interactions energy: -523.478 where: short stacking energy: -229.842 Base-Backbone interact. energy: -0.403 local terms energy: -241.741763 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -743.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.904387 (E_RNA) where: Base-Base interactions energy: -520.767 where: short stacking energy: -218.592 Base-Backbone interact. energy: -1.476 local terms energy: -221.660972 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -717.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.534084 (E_RNA) where: Base-Base interactions energy: -470.530 where: short stacking energy: -223.335 Base-Backbone interact. energy: -0.799 local terms energy: -246.205307 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -634.561808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.561808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.561808 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -196.127 Base-Backbone interact. energy: -0.543 local terms energy: -212.049866 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.286 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -616.387301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.387301 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -180.431 Base-Backbone interact. energy: -0.251 local terms energy: -201.502030 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -526.348170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348170 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -144.911 Base-Backbone interact. energy: -1.368 local terms energy: -176.965947 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -27.745 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: 133 Temperature: 1.250000 Total energy: -480.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.128739 (E_RNA) where: Base-Base interactions energy: -300.430 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.156 local terms energy: -179.542435 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -26.501 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: 133 Temperature: 1.300000 Total energy: -356.887493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887493 (E_RNA) where: Base-Base interactions energy: -210.890 where: short stacking energy: -104.599 Base-Backbone interact. energy: -1.574 local terms energy: -144.422736 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -280.074687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.074687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074687 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -83.269 Base-Backbone interact. energy: -1.112 local terms energy: -140.399410 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -820.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.638657 (E_RNA) where: Base-Base interactions energy: -569.301 where: short stacking energy: -246.515 Base-Backbone interact. energy: -0.805 local terms energy: -250.533445 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -768.817336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817336 (E_RNA) where: Base-Base interactions energy: -524.526 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.172 local terms energy: -244.119723 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -737.178101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.178101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.178101 (E_RNA) where: Base-Base interactions energy: -497.880 where: short stacking energy: -212.390 Base-Backbone interact. energy: -0.755 local terms energy: -238.543091 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -745.357488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.357488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.357488 (E_RNA) where: Base-Base interactions energy: -512.026 where: short stacking energy: -243.135 Base-Backbone interact. energy: 0.401 local terms energy: -233.732931 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -647.666414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.666414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.666414 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -179.045 Base-Backbone interact. energy: 0.325 local terms energy: -216.425225 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -31.715 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -588.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774352 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.987 local terms energy: -212.443233 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -41.303 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: 134 Temperature: 1.200000 Total energy: -573.013678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013678 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -167.280 Base-Backbone interact. energy: 0.899 local terms energy: -188.620740 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -39.133 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -454.514365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.514365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514365 (E_RNA) where: Base-Base interactions energy: -283.129 where: short stacking energy: -115.245 Base-Backbone interact. energy: -1.260 local terms energy: -170.124983 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -281.284466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.284466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.284466 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.020 local terms energy: -138.741394 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -301.919696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.919696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.919696 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -83.212 Base-Backbone interact. energy: -1.507 local terms energy: -150.196892 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -812.492849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.492849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.492849 (E_RNA) where: Base-Base interactions energy: -548.277 where: short stacking energy: -266.817 Base-Backbone interact. energy: 0.023 local terms energy: -264.239263 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -73.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -783.846550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.846550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.846550 (E_RNA) where: Base-Base interactions energy: -546.476 where: short stacking energy: -235.557 Base-Backbone interact. energy: -0.656 local terms energy: -236.714732 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -721.707313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.707313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.707313 (E_RNA) where: Base-Base interactions energy: -508.460 where: short stacking energy: -217.013 Base-Backbone interact. energy: 1.427 local terms energy: -214.674675 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -739.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.867494 (E_RNA) where: Base-Base interactions energy: -504.569 where: short stacking energy: -217.381 Base-Backbone interact. energy: -0.799 local terms energy: -234.498829 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -646.387802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.387802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.387802 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -194.333 Base-Backbone interact. energy: -0.516 local terms energy: -202.457476 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -52.408 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -593.000038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000038 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -182.316 Base-Backbone interact. energy: -1.144 local terms energy: -176.166312 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -45.634 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -559.505762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505762 (E_RNA) where: Base-Base interactions energy: -376.982 where: short stacking energy: -179.962 Base-Backbone interact. energy: 1.283 local terms energy: -183.806864 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -489.628545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.628545 (E_RNA) where: Base-Base interactions energy: -312.652 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.283 local terms energy: -176.693499 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -30.938 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -323.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.901854 (E_RNA) where: Base-Base interactions energy: -169.688 where: short stacking energy: -107.354 Base-Backbone interact. energy: -1.124 local terms energy: -153.090328 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -3.335 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -305.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.648467 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.500 local terms energy: -149.643386 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -14.940 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -810.913205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.913205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.913205 (E_RNA) where: Base-Base interactions energy: -553.982 where: short stacking energy: -256.875 Base-Backbone interact. energy: -0.044 local terms energy: -256.886790 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -776.729924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.729924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.729924 (E_RNA) where: Base-Base interactions energy: -545.729 where: short stacking energy: -233.826 Base-Backbone interact. energy: -0.379 local terms energy: -230.622562 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -56.630 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: 136 Temperature: 1.000000 Total energy: -735.963869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.963869 (E_RNA) where: Base-Base interactions energy: -515.981 where: short stacking energy: -224.884 Base-Backbone interact. energy: -2.303 local terms energy: -217.680214 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -715.602042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.602042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.602042 (E_RNA) where: Base-Base interactions energy: -488.421 where: short stacking energy: -210.941 Base-Backbone interact. energy: 0.638 local terms energy: -227.818738 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -648.947379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.947379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.947379 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.293 local terms energy: -208.943215 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -25.188 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -595.051260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051260 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -180.442 Base-Backbone interact. energy: -0.584 local terms energy: -211.262458 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -28.405 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -553.215087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.215087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215087 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.881 local terms energy: -180.371161 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -492.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300112 (E_RNA) where: Base-Base interactions energy: -310.000 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.004 local terms energy: -182.296306 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -34.001 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: 136 Temperature: 1.300000 Total energy: -300.465365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.465365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.465365 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -88.488 Base-Backbone interact. energy: 0.638 local terms energy: -135.686595 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -247.236843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.236843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236843 (E_RNA) where: Base-Base interactions energy: -114.896 where: short stacking energy: -72.632 Base-Backbone interact. energy: 0.239 local terms energy: -132.579363 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -818.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.981943 (E_RNA) where: Base-Base interactions energy: -555.299 where: short stacking energy: -256.568 Base-Backbone interact. energy: -0.601 local terms energy: -263.081946 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -787.107473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.107473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.107473 (E_RNA) where: Base-Base interactions energy: -543.063 where: short stacking energy: -229.928 Base-Backbone interact. energy: 0.192 local terms energy: -244.236411 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -63.381 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -760.660400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.660400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.660400 (E_RNA) where: Base-Base interactions energy: -522.157 where: short stacking energy: -223.701 Base-Backbone interact. energy: -0.507 local terms energy: -237.996545 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -56.807 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -731.412264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.412264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.412264 (E_RNA) where: Base-Base interactions energy: -493.847 where: short stacking energy: -222.218 Base-Backbone interact. energy: -0.336 local terms energy: -237.228386 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -70.643 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -644.577560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.577560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.577560 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.651 local terms energy: -208.951174 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -605.648860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648860 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -186.184 Base-Backbone interact. energy: 0.369 local terms energy: -217.191066 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -52.103 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -569.707888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707888 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -164.886 Base-Backbone interact. energy: -2.781 local terms energy: -196.509659 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -515.680820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.680820 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -159.337 Base-Backbone interact. energy: -1.511 local terms energy: -177.362807 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -317.672313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672313 (E_RNA) where: Base-Base interactions energy: -172.766 where: short stacking energy: -92.634 Base-Backbone interact. energy: -3.196 local terms energy: -141.710227 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -8.022 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -227.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.725368 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -77.975 Base-Backbone interact. energy: 1.364 local terms energy: -149.563081 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -790.503857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.503857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.503857 (E_RNA) where: Base-Base interactions energy: -544.707 where: short stacking energy: -230.965 Base-Backbone interact. energy: -1.047 local terms energy: -244.749834 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -64.184 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -821.961067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.961067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.961067 (E_RNA) where: Base-Base interactions energy: -552.075 where: short stacking energy: -246.854 Base-Backbone interact. energy: -1.308 local terms energy: -268.578495 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -753.589209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.589209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.589209 (E_RNA) where: Base-Base interactions energy: -516.473 where: short stacking energy: -237.935 Base-Backbone interact. energy: -0.392 local terms energy: -236.724793 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -702.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.663659 (E_RNA) where: Base-Base interactions energy: -488.524 where: short stacking energy: -215.066 Base-Backbone interact. energy: -2.414 local terms energy: -211.725260 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -635.228361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.228361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.228361 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -182.007 Base-Backbone interact. energy: 2.541 local terms energy: -220.119246 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -47.657 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -568.879626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879626 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.936 local terms energy: -182.970197 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -589.418945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418945 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -174.986 Base-Backbone interact. energy: -1.757 local terms energy: -212.721074 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -30.295 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -528.544988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544988 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.525 local terms energy: -173.089172 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -306.656176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.656176 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -74.380 Base-Backbone interact. energy: -1.100 local terms energy: -135.603971 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -214.475531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.475531 (E_RNA) where: Base-Base interactions energy: -86.028 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.724 local terms energy: -127.723596 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -782.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.455081 (E_RNA) where: Base-Base interactions energy: -542.928 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.754 local terms energy: -238.773719 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -61.769 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -813.658625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.658625 (E_RNA) where: Base-Base interactions energy: -557.139 where: short stacking energy: -239.378 Base-Backbone interact. energy: -1.282 local terms energy: -255.238006 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -77.153 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -756.116857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.116857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.116857 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -238.870 Base-Backbone interact. energy: -0.039 local terms energy: -240.297507 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -71.098 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -725.140956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.140956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.140956 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.204 local terms energy: -210.118718 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -642.999440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.999440 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -199.729 Base-Backbone interact. energy: -1.025 local terms energy: -200.977076 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -583.411917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411917 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.065 local terms energy: -191.691835 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -589.000436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000436 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.744 local terms energy: -197.677151 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -507.059917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.059917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.059917 (E_RNA) where: Base-Base interactions energy: -315.307 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.829 local terms energy: -190.923547 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -27.751 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -291.037315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.037315 (E_RNA) where: Base-Base interactions energy: -144.334 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.988 local terms energy: -145.716191 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -217.214720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.214720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214720 (E_RNA) where: Base-Base interactions energy: -79.612 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.444 local terms energy: -137.158978 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -819.471062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.471062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.471062 (E_RNA) where: Base-Base interactions energy: -564.613 where: short stacking energy: -261.028 Base-Backbone interact. energy: -0.418 local terms energy: -254.440457 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -77.167 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -781.847320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.847320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.847320 (E_RNA) where: Base-Base interactions energy: -537.120 where: short stacking energy: -226.801 Base-Backbone interact. energy: 0.020 local terms energy: -244.746747 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -66.022 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -742.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.800725 (E_RNA) where: Base-Base interactions energy: -515.283 where: short stacking energy: -216.278 Base-Backbone interact. energy: -0.785 local terms energy: -226.733111 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -58.684 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -707.282400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282400 (E_RNA) where: Base-Base interactions energy: -490.164 where: short stacking energy: -208.561 Base-Backbone interact. energy: -0.269 local terms energy: -216.849126 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -589.305675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305675 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -181.525 Base-Backbone interact. energy: 1.878 local terms energy: -205.317005 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -644.018437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.018437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.018437 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -203.921 Base-Backbone interact. energy: 0.362 local terms energy: -206.942644 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -590.109061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109061 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -169.226 Base-Backbone interact. energy: 2.674 local terms energy: -203.627873 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -39.409 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -480.034306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.034306 (E_RNA) where: Base-Base interactions energy: -308.939 where: short stacking energy: -132.181 Base-Backbone interact. energy: -1.394 local terms energy: -169.701134 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -244.648363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.648363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.648363 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.845 local terms energy: -125.785871 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -282.711135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.711135 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -84.404 Base-Backbone interact. energy: 1.955 local terms energy: -142.337385 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -823.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.599836 (E_RNA) where: Base-Base interactions energy: -568.831 where: short stacking energy: -257.434 Base-Backbone interact. energy: -0.048 local terms energy: -254.720804 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -74.495 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -778.852251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.852251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852251 (E_RNA) where: Base-Base interactions energy: -539.102 where: short stacking energy: -221.933 Base-Backbone interact. energy: -0.566 local terms energy: -239.183956 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -733.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.174460 (E_RNA) where: Base-Base interactions energy: -498.385 where: short stacking energy: -217.104 Base-Backbone interact. energy: -1.138 local terms energy: -233.651666 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -60.659 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -723.340271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.340271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.340271 (E_RNA) where: Base-Base interactions energy: -509.037 where: short stacking energy: -208.994 Base-Backbone interact. energy: -0.528 local terms energy: -213.775457 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -61.399 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -624.917774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.917774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.917774 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -187.197 Base-Backbone interact. energy: -1.422 local terms energy: -221.229268 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -617.662058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.662058 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.874 local terms energy: -193.631333 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -588.043861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043861 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -168.516 Base-Backbone interact. energy: -2.339 local terms energy: -194.279008 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -462.071250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.071250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.071250 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.691 local terms energy: -169.951185 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -32.146 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: 141 Temperature: 1.300000 Total energy: -290.367850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.367850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.367850 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -111.693 Base-Backbone interact. energy: -1.446 local terms energy: -143.066836 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -11.351 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -291.220771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.220771 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.320 local terms energy: -129.963190 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -3.488 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -826.720389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.720389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.720389 (E_RNA) where: Base-Base interactions energy: -570.010 where: short stacking energy: -249.797 Base-Backbone interact. energy: -0.221 local terms energy: -256.488644 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -785.867185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.867185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.867185 (E_RNA) where: Base-Base interactions energy: -542.669 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.432 local terms energy: -242.765893 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -767.755711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.755711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.755711 (E_RNA) where: Base-Base interactions energy: -521.905 where: short stacking energy: -237.815 Base-Backbone interact. energy: -1.579 local terms energy: -244.271095 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -728.044698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.044698 (E_RNA) where: Base-Base interactions energy: -500.080 where: short stacking energy: -210.445 Base-Backbone interact. energy: -0.821 local terms energy: -227.143460 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -640.925415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.925415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.925415 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -198.415 Base-Backbone interact. energy: -0.368 local terms energy: -216.980703 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -55.306 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -588.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459307 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -176.248 Base-Backbone interact. energy: -1.920 local terms energy: -189.408716 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -608.271374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271374 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.990 local terms energy: -200.652386 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -453.078445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.078445 (E_RNA) where: Base-Base interactions energy: -286.399 where: short stacking energy: -135.387 Base-Backbone interact. energy: -1.177 local terms energy: -165.502999 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -355.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793015 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -99.684 Base-Backbone interact. energy: 0.046 local terms energy: -139.744969 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -295.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.288221 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.629 local terms energy: -135.843190 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -821.711726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.711726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.711726 (E_RNA) where: Base-Base interactions energy: -561.523 where: short stacking energy: -242.724 Base-Backbone interact. energy: 1.706 local terms energy: -261.894336 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -777.173372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.173372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.173372 (E_RNA) where: Base-Base interactions energy: -527.131 where: short stacking energy: -229.574 Base-Backbone interact. energy: -1.215 local terms energy: -248.827886 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -751.595345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.595345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.595345 (E_RNA) where: Base-Base interactions energy: -509.815 where: short stacking energy: -216.136 Base-Backbone interact. energy: -1.696 local terms energy: -240.084891 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -66.467 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: 143 Temperature: 1.050000 Total energy: -732.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812795 (E_RNA) where: Base-Base interactions energy: -513.929 where: short stacking energy: -218.812 Base-Backbone interact. energy: -1.535 local terms energy: -217.348807 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -54.984 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: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -626.384053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.384053 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.648 local terms energy: -210.931848 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -626.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.339871 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -192.139 Base-Backbone interact. energy: 0.008 local terms energy: -209.373652 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -51.752 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: 143 Temperature: 1.200000 Total energy: -596.311605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311605 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -177.783 Base-Backbone interact. energy: 0.037 local terms energy: -200.284212 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -423.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900394 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.581 local terms energy: -173.283161 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -347.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.682777 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -102.560 Base-Backbone interact. energy: -0.105 local terms energy: -139.745293 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -212.732773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732773 (E_RNA) where: Base-Base interactions energy: -89.757 where: short stacking energy: -65.339 Base-Backbone interact. energy: -0.974 local terms energy: -122.001583 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -813.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.057332 (E_RNA) where: Base-Base interactions energy: -547.354 where: short stacking energy: -248.326 Base-Backbone interact. energy: -1.458 local terms energy: -264.245670 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -782.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273348 (E_RNA) where: Base-Base interactions energy: -543.794 where: short stacking energy: -244.056 Base-Backbone interact. energy: -0.678 local terms energy: -237.800913 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -766.179575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.179575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.179575 (E_RNA) where: Base-Base interactions energy: -526.499 where: short stacking energy: -229.617 Base-Backbone interact. energy: -0.941 local terms energy: -238.739736 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -711.273151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.273151 (E_RNA) where: Base-Base interactions energy: -493.807 where: short stacking energy: -211.636 Base-Backbone interact. energy: -1.026 local terms energy: -216.440284 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -626.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.919545 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -179.918 Base-Backbone interact. energy: -1.057 local terms energy: -198.861298 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -42.424 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -582.399644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399644 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.789 local terms energy: -182.629233 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -45.725 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -576.010356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010356 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.963 local terms energy: -206.725076 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -32.119 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -424.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.536060 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.308 local terms energy: -171.797818 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -336.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.743888 (E_RNA) where: Base-Base interactions energy: -191.281 where: short stacking energy: -95.505 Base-Backbone interact. energy: -0.729 local terms energy: -144.734062 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -209.819049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819049 (E_RNA) where: Base-Base interactions energy: -91.098 where: short stacking energy: -71.263 Base-Backbone interact. energy: 0.566 local terms energy: -119.286572 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -815.649740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.649740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649740 (E_RNA) where: Base-Base interactions energy: -563.806 where: short stacking energy: -260.675 Base-Backbone interact. energy: -0.431 local terms energy: -251.411966 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -79.744 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -785.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.911082 (E_RNA) where: Base-Base interactions energy: -558.114 where: short stacking energy: -229.936 Base-Backbone interact. energy: -1.731 local terms energy: -226.065607 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -746.676345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.676345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.676345 (E_RNA) where: Base-Base interactions energy: -516.720 where: short stacking energy: -219.647 Base-Backbone interact. energy: -1.982 local terms energy: -227.973849 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -67.977 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: 145 Temperature: 1.050000 Total energy: -720.730139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.730139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.730139 (E_RNA) where: Base-Base interactions energy: -509.450 where: short stacking energy: -216.162 Base-Backbone interact. energy: 0.796 local terms energy: -212.075864 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -47.913 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -633.600703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.600703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.600703 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -196.201 Base-Backbone interact. energy: -0.045 local terms energy: -197.724271 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -44.352 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -598.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638649 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -177.900 Base-Backbone interact. energy: 0.517 local terms energy: -197.532675 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -36.718 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -561.066202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066202 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -157.187 Base-Backbone interact. energy: -1.290 local terms energy: -187.610047 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -38.757 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -429.620232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.620232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.620232 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -134.685 Base-Backbone interact. energy: -2.409 local terms energy: -165.656725 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -353.227571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.227571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.227571 (E_RNA) where: Base-Base interactions energy: -211.837 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.323 local terms energy: -141.067322 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -12.120 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -202.941703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941703 (E_RNA) where: Base-Base interactions energy: -84.983 where: short stacking energy: -57.165 Base-Backbone interact. energy: -1.154 local terms energy: -116.804776 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: 6.081 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -819.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.632917 (E_RNA) where: Base-Base interactions energy: -558.854 where: short stacking energy: -257.126 Base-Backbone interact. energy: -0.032 local terms energy: -260.747037 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -797.672769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.672769 (E_RNA) where: Base-Base interactions energy: -543.141 where: short stacking energy: -244.215 Base-Backbone interact. energy: -0.382 local terms energy: -254.150530 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -732.233289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.233289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.233289 (E_RNA) where: Base-Base interactions energy: -499.270 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.775 local terms energy: -232.189032 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -36.599 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -751.601622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.601622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.601622 (E_RNA) where: Base-Base interactions energy: -518.437 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.843 local terms energy: -232.322001 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -646.177521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.177521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.177521 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.892 local terms energy: -212.912305 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -590.621102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621102 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -178.488 Base-Backbone interact. energy: -1.606 local terms energy: -199.242580 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -539.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771273 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.604 local terms energy: -170.090007 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -416.659654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.659654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.659654 (E_RNA) where: Base-Base interactions energy: -284.841 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.679 local terms energy: -131.139863 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -366.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087514 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -109.877 Base-Backbone interact. energy: -1.514 local terms energy: -169.685050 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -220.804500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.804500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804500 (E_RNA) where: Base-Base interactions energy: -81.349 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.070 local terms energy: -139.385086 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -806.488023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.488023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.488023 (E_RNA) where: Base-Base interactions energy: -556.691 where: short stacking energy: -245.905 Base-Backbone interact. energy: -0.665 local terms energy: -249.132375 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -783.168706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.168706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.168706 (E_RNA) where: Base-Base interactions energy: -531.405 where: short stacking energy: -234.885 Base-Backbone interact. energy: 0.317 local terms energy: -252.081158 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -756.233446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.233446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.233446 (E_RNA) where: Base-Base interactions energy: -520.634 where: short stacking energy: -224.952 Base-Backbone interact. energy: -0.973 local terms energy: -234.626027 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -31.550 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -738.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.419529 (E_RNA) where: Base-Base interactions energy: -513.669 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.837 local terms energy: -223.913079 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -56.329 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -646.183000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.183000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.183000 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -199.448 Base-Backbone interact. energy: -0.320 local terms energy: -202.943414 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -605.986688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986688 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -182.047 Base-Backbone interact. energy: -2.219 local terms energy: -182.701312 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -51.677 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: 147 Temperature: 1.200000 Total energy: -564.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243418 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -156.395 Base-Backbone interact. energy: 1.557 local terms energy: -165.031325 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -442.436318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.436318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.436318 (E_RNA) where: Base-Base interactions energy: -289.474 where: short stacking energy: -149.476 Base-Backbone interact. energy: 0.496 local terms energy: -153.457929 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -412.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.775095 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.719 local terms energy: -167.022577 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.420 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -225.591650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591650 (E_RNA) where: Base-Base interactions energy: -93.186 where: short stacking energy: -61.204 Base-Backbone interact. energy: -1.463 local terms energy: -130.942409 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -798.123158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.123158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.123158 (E_RNA) where: Base-Base interactions energy: -547.346 where: short stacking energy: -238.740 Base-Backbone interact. energy: 0.190 local terms energy: -250.968011 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -797.820474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.820474 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -236.190 Base-Backbone interact. energy: 1.061 local terms energy: -246.923079 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -66.977 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -734.030640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.030640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.030640 (E_RNA) where: Base-Base interactions energy: -494.579 where: short stacking energy: -233.057 Base-Backbone interact. energy: -0.514 local terms energy: -238.937530 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -743.634797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.634797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.634797 (E_RNA) where: Base-Base interactions energy: -515.673 where: short stacking energy: -216.199 Base-Backbone interact. energy: -0.512 local terms energy: -227.449779 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.330 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -676.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.454090 (E_RNA) where: Base-Base interactions energy: -455.079 where: short stacking energy: -209.451 Base-Backbone interact. energy: -0.386 local terms energy: -220.989197 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -57.672 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -635.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.125048 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -175.380 Base-Backbone interact. energy: 0.657 local terms energy: -208.303292 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -565.773909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773909 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.834 local terms energy: -191.045304 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -37.475 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -466.216738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216738 (E_RNA) where: Base-Base interactions energy: -310.343 where: short stacking energy: -136.163 Base-Backbone interact. energy: -1.399 local terms energy: -154.474611 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -24.089 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -366.812991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.812991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.812991 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -102.618 Base-Backbone interact. energy: -1.338 local terms energy: -151.646860 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -222.289024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.289024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289024 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -72.785 Base-Backbone interact. energy: -1.086 local terms energy: -137.055260 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -803.571346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.571346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.571346 (E_RNA) where: Base-Base interactions energy: -558.567 where: short stacking energy: -240.710 Base-Backbone interact. energy: -0.524 local terms energy: -244.480202 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -802.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.029206 (E_RNA) where: Base-Base interactions energy: -557.582 where: short stacking energy: -257.034 Base-Backbone interact. energy: -0.818 local terms energy: -243.628685 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -747.358178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.358178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.358178 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -222.123 Base-Backbone interact. energy: -0.089 local terms energy: -238.095647 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -68.798 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: 149 Temperature: 1.050000 Total energy: -745.636352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.636352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636352 (E_RNA) where: Base-Base interactions energy: -526.037 where: short stacking energy: -218.367 Base-Backbone interact. energy: -0.483 local terms energy: -219.116004 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -57.507 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -659.662128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.662128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.662128 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -205.663 Base-Backbone interact. energy: -0.916 local terms energy: -199.981528 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -631.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.898409 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -188.060 Base-Backbone interact. energy: -0.620 local terms energy: -199.197309 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -45.992 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: 149 Temperature: 1.200000 Total energy: -568.044951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044951 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.560 local terms energy: -195.597951 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -35.303 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -482.548546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548546 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.934 local terms energy: -182.557205 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -332.816446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816446 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -89.968 Base-Backbone interact. energy: -1.122 local terms energy: -133.339259 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -1.396 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -249.446856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.446856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.446856 (E_RNA) where: Base-Base interactions energy: -104.974 where: short stacking energy: -69.973 Base-Backbone interact. energy: -1.454 local terms energy: -143.019197 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -810.915175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.915175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.915175 (E_RNA) where: Base-Base interactions energy: -558.975 where: short stacking energy: -235.625 Base-Backbone interact. energy: 0.179 local terms energy: -252.119000 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -809.131694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.131694 (E_RNA) where: Base-Base interactions energy: -554.660 where: short stacking energy: -257.876 Base-Backbone interact. energy: -0.335 local terms energy: -254.136732 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -72.500 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -746.031609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.031609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.031609 (E_RNA) where: Base-Base interactions energy: -509.389 where: short stacking energy: -238.199 Base-Backbone interact. energy: -0.047 local terms energy: -236.595971 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -745.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.438896 (E_RNA) where: Base-Base interactions energy: -508.379 where: short stacking energy: -216.372 Base-Backbone interact. energy: -2.018 local terms energy: -235.041842 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -664.148757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.148757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.148757 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -205.901 Base-Backbone interact. energy: -0.204 local terms energy: -212.354925 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -621.710230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.710230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.710230 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -196.785 Base-Backbone interact. energy: 0.306 local terms energy: -203.071186 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -593.926053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926053 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.809 local terms energy: -179.661600 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -437.558377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.558377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.558377 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.751 local terms energy: -170.682055 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -338.842492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.842492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.842492 (E_RNA) where: Base-Base interactions energy: -191.681 where: short stacking energy: -96.762 Base-Backbone interact. energy: -1.999 local terms energy: -145.163011 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -261.429281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.429281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.429281 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -64.917 Base-Backbone interact. energy: 1.384 local terms energy: -140.170100 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -801.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.238980 (E_RNA) where: Base-Base interactions energy: -559.762 where: short stacking energy: -236.293 Base-Backbone interact. energy: 0.215 local terms energy: -241.691225 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -64.129 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -813.891049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.891049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.891049 (E_RNA) where: Base-Base interactions energy: -552.091 where: short stacking energy: -259.854 Base-Backbone interact. energy: -0.730 local terms energy: -261.070817 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -749.551563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.551563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.551563 (E_RNA) where: Base-Base interactions energy: -520.561 where: short stacking energy: -231.838 Base-Backbone interact. energy: -0.066 local terms energy: -228.924089 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -72.623 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: 151 Temperature: 1.050000 Total energy: -726.105973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.105973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.105973 (E_RNA) where: Base-Base interactions energy: -515.236 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.319 local terms energy: -210.550089 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -634.957156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.957156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.957156 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -186.083 Base-Backbone interact. energy: -0.943 local terms energy: -205.574627 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -577.439842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439842 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.931 local terms energy: -197.142893 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -31.336 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -561.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617579 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -162.816 Base-Backbone interact. energy: 1.460 local terms energy: -190.830931 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -38.469 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -463.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.355893 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -126.243 Base-Backbone interact. energy: -1.718 local terms energy: -164.576370 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -24.711 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: 151 Temperature: 1.300000 Total energy: -364.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478044 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -103.663 Base-Backbone interact. energy: 0.481 local terms energy: -169.104113 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -21.996 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -250.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.384238 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.938 local terms energy: -106.836899 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -802.927593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.927593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.927593 (E_RNA) where: Base-Base interactions energy: -564.744 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.372 local terms energy: -237.810908 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -66.854 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -806.378421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.378421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.378421 (E_RNA) where: Base-Base interactions energy: -545.117 where: short stacking energy: -247.931 Base-Backbone interact. energy: -0.404 local terms energy: -260.858064 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -743.249425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.249425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.249425 (E_RNA) where: Base-Base interactions energy: -501.134 where: short stacking energy: -222.771 Base-Backbone interact. energy: 0.538 local terms energy: -242.652852 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -737.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.051883 (E_RNA) where: Base-Base interactions energy: -501.266 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.689 local terms energy: -235.096979 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -31.303 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -647.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.192329 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -190.142 Base-Backbone interact. energy: -1.487 local terms energy: -197.235179 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.582 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -582.126914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126914 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.415 local terms energy: -185.432199 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -533.397491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.397491 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -166.730 Base-Backbone interact. energy: 1.238 local terms energy: -180.859923 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -471.820806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820806 (E_RNA) where: Base-Base interactions energy: -302.017 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.891 local terms energy: -168.912794 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -329.618696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.618696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.618696 (E_RNA) where: Base-Base interactions energy: -184.596 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.442 local terms energy: -144.580797 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -251.560632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.560632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560632 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -70.481 Base-Backbone interact. energy: -1.809 local terms energy: -127.010320 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: 6.723 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -803.343266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.343266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.343266 (E_RNA) where: Base-Base interactions energy: -558.731 where: short stacking energy: -245.339 Base-Backbone interact. energy: 0.365 local terms energy: -244.976621 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -811.499243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.499243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.499243 (E_RNA) where: Base-Base interactions energy: -551.529 where: short stacking energy: -240.162 Base-Backbone interact. energy: 0.584 local terms energy: -260.554445 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -75.443 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -746.777834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.777834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777834 (E_RNA) where: Base-Base interactions energy: -504.671 where: short stacking energy: -231.570 Base-Backbone interact. energy: -0.003 local terms energy: -242.103809 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -70.112 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: 153 Temperature: 1.050000 Total energy: -747.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.948483 (E_RNA) where: Base-Base interactions energy: -520.632 where: short stacking energy: -207.309 Base-Backbone interact. energy: -1.599 local terms energy: -225.717981 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -55.226 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -654.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.057956 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -196.335 Base-Backbone interact. energy: -0.740 local terms energy: -207.064026 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -26.763 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -574.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469952 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.619 local terms energy: -202.668907 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -40.166 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -532.460765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460765 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -137.323 Base-Backbone interact. energy: 0.563 local terms energy: -201.636451 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -475.957641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.957641 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -127.209 Base-Backbone interact. energy: -1.424 local terms energy: -186.952585 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -281.794204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794204 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.445 local terms energy: -137.518547 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -224.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.385904 (E_RNA) where: Base-Base interactions energy: -91.355 where: short stacking energy: -57.136 Base-Backbone interact. energy: -0.070 local terms energy: -132.961037 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: 4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -827.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.529633 (E_RNA) where: Base-Base interactions energy: -565.122 where: short stacking energy: -262.543 Base-Backbone interact. energy: 3.168 local terms energy: -265.575233 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -75.876 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -800.092736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.092736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.092736 (E_RNA) where: Base-Base interactions energy: -545.965 where: short stacking energy: -238.906 Base-Backbone interact. energy: -2.469 local terms energy: -251.658562 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -767.499137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.499137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.499137 (E_RNA) where: Base-Base interactions energy: -548.180 where: short stacking energy: -222.077 Base-Backbone interact. energy: -3.296 local terms energy: -216.022988 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -724.407068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.407068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.407068 (E_RNA) where: Base-Base interactions energy: -493.309 where: short stacking energy: -226.407 Base-Backbone interact. energy: -0.289 local terms energy: -230.808928 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -655.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.086123 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -193.604 Base-Backbone interact. energy: -0.194 local terms energy: -220.629814 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.624922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624922 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.148 local terms energy: -192.524508 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -585.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652587 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -171.653 Base-Backbone interact. energy: 0.563 local terms energy: -202.571325 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -511.880915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.880915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880915 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.569 local terms energy: -176.176686 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -37.402 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -290.375472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.375472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.375472 (E_RNA) where: Base-Base interactions energy: -154.341 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.575 local terms energy: -135.459586 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -0.814 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -227.521425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.521425 (E_RNA) where: Base-Base interactions energy: -94.495 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.473 local terms energy: -132.554257 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -810.033130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.033130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.033130 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -249.956 Base-Backbone interact. energy: -0.423 local terms energy: -263.126759 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -74.583 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: 155 Temperature: 0.950000 Total energy: -767.615513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.615513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.615513 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -226.425 Base-Backbone interact. energy: -0.415 local terms energy: -222.039879 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -770.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.935611 (E_RNA) where: Base-Base interactions energy: -533.651 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.552 local terms energy: -236.732162 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -698.194732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.194732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194732 (E_RNA) where: Base-Base interactions energy: -479.725 where: short stacking energy: -211.233 Base-Backbone interact. energy: 0.150 local terms energy: -218.619802 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -670.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.860490 (E_RNA) where: Base-Base interactions energy: -456.048 where: short stacking energy: -200.015 Base-Backbone interact. energy: 0.425 local terms energy: -215.237865 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -599.791606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791606 (E_RNA) where: Base-Base interactions energy: -390.557 where: short stacking energy: -160.427 Base-Backbone interact. energy: -1.114 local terms energy: -208.120608 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -555.504544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.504544 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -161.982 Base-Backbone interact. energy: -3.499 local terms energy: -161.409661 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.514917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.514917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.514917 (E_RNA) where: Base-Base interactions energy: -302.548 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.276 local terms energy: -196.690769 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -28.974 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -304.904312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.904312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.904312 (E_RNA) where: Base-Base interactions energy: -159.218 where: short stacking energy: -83.253 Base-Backbone interact. energy: -1.878 local terms energy: -143.807599 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -13.548 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -258.013454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.013454 (E_RNA) where: Base-Base interactions energy: -145.169 where: short stacking energy: -73.214 Base-Backbone interact. energy: -1.258 local terms energy: -111.586667 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: 5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -820.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.654418 (E_RNA) where: Base-Base interactions energy: -551.396 where: short stacking energy: -244.275 Base-Backbone interact. energy: 0.310 local terms energy: -269.568171 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -779.763957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.763957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.763957 (E_RNA) where: Base-Base interactions energy: -555.471 where: short stacking energy: -228.445 Base-Backbone interact. energy: 2.479 local terms energy: -226.772729 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -760.423813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.423813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.423813 (E_RNA) where: Base-Base interactions energy: -515.160 where: short stacking energy: -230.616 Base-Backbone interact. energy: -0.110 local terms energy: -245.153866 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -721.504036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.504036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.504036 (E_RNA) where: Base-Base interactions energy: -481.411 where: short stacking energy: -225.139 Base-Backbone interact. energy: -0.042 local terms energy: -240.051682 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -29.116 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -665.575475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.575475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.575475 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -194.368 Base-Backbone interact. energy: -2.242 local terms energy: -221.687989 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -656.216160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.216160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.216160 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -195.950 Base-Backbone interact. energy: 1.958 local terms energy: -209.142607 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -33.927 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -579.479506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479506 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.989 local terms energy: -191.212553 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -36.607 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: 156 Temperature: 1.250000 Total energy: -508.782423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782423 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -144.859 Base-Backbone interact. energy: 2.471 local terms energy: -163.380793 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -264.053042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053042 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -75.286 Base-Backbone interact. energy: 2.732 local terms energy: -154.361484 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -311.313988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.313988 (E_RNA) where: Base-Base interactions energy: -171.422 where: short stacking energy: -109.530 Base-Backbone interact. energy: -1.265 local terms energy: -138.627424 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -821.188999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.188999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.188999 (E_RNA) where: Base-Base interactions energy: -562.919 where: short stacking energy: -251.122 Base-Backbone interact. energy: -0.423 local terms energy: -257.847023 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -74.656 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: 157 Temperature: 0.950000 Total energy: -779.941831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.941831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.941831 (E_RNA) where: Base-Base interactions energy: -541.909 where: short stacking energy: -233.724 Base-Backbone interact. energy: -3.049 local terms energy: -234.983587 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -760.126061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.126061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.126061 (E_RNA) where: Base-Base interactions energy: -545.799 where: short stacking energy: -227.276 Base-Backbone interact. energy: 1.059 local terms energy: -215.385938 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -692.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.593647 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -212.146 Base-Backbone interact. energy: -0.286 local terms energy: -205.180062 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -24.550 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -666.592080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.592080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592080 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.688 local terms energy: -221.249151 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.845 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -641.137796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.137796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.137796 (E_RNA) where: Base-Base interactions energy: -458.085 where: short stacking energy: -187.709 Base-Backbone interact. energy: 0.472 local terms energy: -183.524843 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -580.051140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051140 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.916 local terms energy: -191.970047 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -501.032962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032962 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.704 local terms energy: -172.908143 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -305.529879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529879 (E_RNA) where: Base-Base interactions energy: -151.853 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.416 local terms energy: -153.260516 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -281.562703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.562703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.562703 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -84.843 Base-Backbone interact. energy: 0.559 local terms energy: -138.609432 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -794.241515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241515 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -234.977 Base-Backbone interact. energy: -1.617 local terms energy: -248.472722 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -62.798 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -823.076308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.076308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.076308 (E_RNA) where: Base-Base interactions energy: -568.838 where: short stacking energy: -251.804 Base-Backbone interact. energy: -1.305 local terms energy: -252.933720 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -77.507 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -755.769853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.769853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.769853 (E_RNA) where: Base-Base interactions energy: -532.034 where: short stacking energy: -225.579 Base-Backbone interact. energy: -1.078 local terms energy: -222.658369 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -706.263874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.263874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.263874 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -212.264 Base-Backbone interact. energy: 1.808 local terms energy: -218.391457 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -63.439 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -647.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.837153 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -184.051 Base-Backbone interact. energy: -1.713 local terms energy: -205.969586 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -616.700350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.700350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.700350 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -185.796 Base-Backbone interact. energy: -0.552 local terms energy: -198.582012 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -569.480875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480875 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -156.534 Base-Backbone interact. energy: -1.752 local terms energy: -202.464622 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -472.139448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139448 (E_RNA) where: Base-Base interactions energy: -315.336 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.528 local terms energy: -156.275199 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -289.904708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904708 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -82.274 Base-Backbone interact. energy: 1.275 local terms energy: -141.276714 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.843 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -242.780333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.780333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.780333 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.657 local terms energy: -128.390136 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: 7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -797.429037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.429037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.429037 (E_RNA) where: Base-Base interactions energy: -548.452 where: short stacking energy: -243.417 Base-Backbone interact. energy: -1.217 local terms energy: -247.759655 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -768.860829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.860829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.860829 (E_RNA) where: Base-Base interactions energy: -541.949 where: short stacking energy: -225.392 Base-Backbone interact. energy: -1.065 local terms energy: -225.846083 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -820.598851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.598851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.598851 (E_RNA) where: Base-Base interactions energy: -560.841 where: short stacking energy: -254.184 Base-Backbone interact. energy: -0.936 local terms energy: -258.821852 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -77.343 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -654.024274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.024274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.024274 (E_RNA) where: Base-Base interactions energy: -450.938 where: short stacking energy: -192.570 Base-Backbone interact. energy: -0.451 local terms energy: -202.635062 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -54.833 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -668.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.584912 (E_RNA) where: Base-Base interactions energy: -452.227 where: short stacking energy: -187.126 Base-Backbone interact. energy: -1.049 local terms energy: -215.308926 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -55.955 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -582.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.655653 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -162.766 Base-Backbone interact. energy: -1.632 local terms energy: -223.856440 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -618.686764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.686764 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.684 local terms energy: -198.615205 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -41.182 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: 159 Temperature: 1.250000 Total energy: -461.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.261548 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -138.073 Base-Backbone interact. energy: -1.432 local terms energy: -158.568621 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -298.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.729493 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.722 local terms energy: -157.636018 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -231.247199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.247199 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -59.969 Base-Backbone interact. energy: -1.302 local terms energy: -133.426407 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: 6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -784.253127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.253127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.253127 (E_RNA) where: Base-Base interactions energy: -538.235 where: short stacking energy: -233.617 Base-Backbone interact. energy: -1.111 local terms energy: -244.906973 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -749.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634584 (E_RNA) where: Base-Base interactions energy: -526.048 where: short stacking energy: -208.373 Base-Backbone interact. energy: -0.712 local terms energy: -222.873897 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -815.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.730569 (E_RNA) where: Base-Base interactions energy: -559.341 where: short stacking energy: -252.257 Base-Backbone interact. energy: -3.642 local terms energy: -252.747542 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -637.277543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.277543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.277543 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -196.574 Base-Backbone interact. energy: 0.675 local terms energy: -216.269882 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -24.662 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -644.468153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.468153 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -186.669 Base-Backbone interact. energy: -0.278 local terms energy: -200.045859 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -639.756106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.756106 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.446 local terms energy: -197.871091 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -47.755 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -581.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782482 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -160.990 Base-Backbone interact. energy: 0.150 local terms energy: -185.728327 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -41.075 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: 160 Temperature: 1.250000 Total energy: -450.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.417860 (E_RNA) where: Base-Base interactions energy: -280.980 where: short stacking energy: -137.392 Base-Backbone interact. energy: 2.553 local terms energy: -171.991292 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -23.081 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -307.970689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.970689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.970689 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -93.575 Base-Backbone interact. energy: 0.660 local terms energy: -153.104153 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -5.427 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -213.907394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907394 (E_RNA) where: Base-Base interactions energy: -81.053 where: short stacking energy: -73.367 Base-Backbone interact. energy: 0.332 local terms energy: -133.186100 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -796.401097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.401097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.401097 (E_RNA) where: Base-Base interactions energy: -556.590 where: short stacking energy: -231.157 Base-Backbone interact. energy: -0.867 local terms energy: -238.944106 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -56.587 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -814.979820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.979820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.979820 (E_RNA) where: Base-Base interactions energy: -551.739 where: short stacking energy: -249.392 Base-Backbone interact. energy: -0.974 local terms energy: -262.266966 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -731.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.137725 (E_RNA) where: Base-Base interactions energy: -504.807 where: short stacking energy: -202.610 Base-Backbone interact. energy: -1.633 local terms energy: -224.697294 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -704.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.200619 (E_RNA) where: Base-Base interactions energy: -478.203 where: short stacking energy: -220.728 Base-Backbone interact. energy: -0.588 local terms energy: -225.409593 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -602.298309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298309 (E_RNA) where: Base-Base interactions energy: -390.085 where: short stacking energy: -176.362 Base-Backbone interact. energy: -1.153 local terms energy: -211.060336 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -593.268891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268891 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -177.964 Base-Backbone interact. energy: 0.156 local terms energy: -199.600641 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -564.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934837 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.516 local terms energy: -172.579823 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -448.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.500321 (E_RNA) where: Base-Base interactions energy: -285.983 where: short stacking energy: -139.175 Base-Backbone interact. energy: 0.542 local terms energy: -163.058767 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -354.009196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.009196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009196 (E_RNA) where: Base-Base interactions energy: -194.027 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.292 local terms energy: -159.690019 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -225.930492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.930492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.930492 (E_RNA) where: Base-Base interactions energy: -93.788 where: short stacking energy: -77.479 Base-Backbone interact. energy: 2.891 local terms energy: -135.032986 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -828.608545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.608545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.608545 (E_RNA) where: Base-Base interactions energy: -583.348 where: short stacking energy: -251.695 Base-Backbone interact. energy: -0.489 local terms energy: -244.771485 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -73.443 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -761.246764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.246764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246764 (E_RNA) where: Base-Base interactions energy: -528.384 where: short stacking energy: -232.519 Base-Backbone interact. energy: -0.517 local terms energy: -232.345370 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -61.367 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: 162 Temperature: 1.000000 Total energy: -715.337319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337319 (E_RNA) where: Base-Base interactions energy: -481.720 where: short stacking energy: -231.153 Base-Backbone interact. energy: -0.051 local terms energy: -233.565708 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -68.810 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -726.012892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.012892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.012892 (E_RNA) where: Base-Base interactions energy: -514.511 where: short stacking energy: -208.785 Base-Backbone interact. energy: -0.424 local terms energy: -211.078781 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -608.962436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962436 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -167.531 Base-Backbone interact. energy: -1.039 local terms energy: -204.483339 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.331 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -608.040759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.040759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040759 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -174.918 Base-Backbone interact. energy: -1.849 local terms energy: -202.243906 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -588.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812937 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.479 local terms energy: -201.813979 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -448.823173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.823173 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.534 local terms energy: -176.574465 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -340.583438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.583438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.583438 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -109.001 Base-Backbone interact. energy: 1.877 local terms energy: -139.664184 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -13.286 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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -232.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.109907 (E_RNA) where: Base-Base interactions energy: -105.001 where: short stacking energy: -83.130 Base-Backbone interact. energy: -1.292 local terms energy: -125.817241 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -834.080751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.080751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.080751 (E_RNA) where: Base-Base interactions energy: -567.397 where: short stacking energy: -271.163 Base-Backbone interact. energy: -0.014 local terms energy: -266.669956 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -773.612085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.612085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.612085 (E_RNA) where: Base-Base interactions energy: -520.666 where: short stacking energy: -213.264 Base-Backbone interact. energy: -1.896 local terms energy: -251.050060 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -712.637883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.637883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.637883 (E_RNA) where: Base-Base interactions energy: -459.381 where: short stacking energy: -218.052 Base-Backbone interact. energy: -1.959 local terms energy: -251.298522 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -69.741 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -719.545626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.545626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.545626 (E_RNA) where: Base-Base interactions energy: -503.775 where: short stacking energy: -206.834 Base-Backbone interact. energy: -0.631 local terms energy: -215.139331 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -42.658 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -609.976826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.976826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976826 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -177.917 Base-Backbone interact. energy: -1.047 local terms energy: -211.688891 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -597.783263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783263 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -173.781 Base-Backbone interact. energy: 0.637 local terms energy: -210.999999 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -555.167300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167300 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.247 local terms energy: -186.827629 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -439.779410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.779410 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -134.037 Base-Backbone interact. energy: 1.828 local terms energy: -154.203424 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -340.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.477511 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -90.705 Base-Backbone interact. energy: 0.401 local terms energy: -144.012114 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.565 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -204.100008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.100008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.100008 (E_RNA) where: Base-Base interactions energy: -79.715 where: short stacking energy: -71.622 Base-Backbone interact. energy: -1.318 local terms energy: -123.067102 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: 2.182 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -836.965499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.965499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.965499 (E_RNA) where: Base-Base interactions energy: -573.493 where: short stacking energy: -265.007 Base-Backbone interact. energy: -0.602 local terms energy: -262.870504 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -770.393689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.393689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.393689 (E_RNA) where: Base-Base interactions energy: -535.174 where: short stacking energy: -223.538 Base-Backbone interact. energy: -0.688 local terms energy: -234.531284 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -63.306 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: 164 Temperature: 1.000000 Total energy: -749.427251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.427251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.427251 (E_RNA) where: Base-Base interactions energy: -516.752 where: short stacking energy: -207.252 Base-Backbone interact. energy: -1.986 local terms energy: -230.689327 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -38.660 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -709.003616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.003616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.003616 (E_RNA) where: Base-Base interactions energy: -479.100 where: short stacking energy: -230.425 Base-Backbone interact. energy: -0.101 local terms energy: -229.802465 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -29.863 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -607.981257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981257 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -182.211 Base-Backbone interact. energy: -0.670 local terms energy: -192.109525 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -588.573178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573178 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -178.350 Base-Backbone interact. energy: -1.370 local terms energy: -208.415176 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -553.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679630 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.013 local terms energy: -184.091865 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -38.776 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: 164 Temperature: 1.250000 Total energy: -470.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068063 (E_RNA) where: Base-Base interactions energy: -294.662 where: short stacking energy: -138.426 Base-Backbone interact. energy: 1.113 local terms energy: -176.519530 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -26.456 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -237.111678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.111678 (E_RNA) where: Base-Base interactions energy: -120.718 where: short stacking energy: -77.381 Base-Backbone interact. energy: 2.664 local terms energy: -119.058090 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -317.801725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.801725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801725 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -78.540 Base-Backbone interact. energy: -1.148 local terms energy: -146.614875 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -7.930 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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -834.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.101397 (E_RNA) where: Base-Base interactions energy: -577.454 where: short stacking energy: -253.637 Base-Backbone interact. energy: 0.822 local terms energy: -257.469440 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -776.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.847408 (E_RNA) where: Base-Base interactions energy: -537.814 where: short stacking energy: -229.812 Base-Backbone interact. energy: -0.428 local terms energy: -238.605530 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -744.802243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.802243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.802243 (E_RNA) where: Base-Base interactions energy: -521.079 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.107 local terms energy: -223.616403 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -702.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.531174 (E_RNA) where: Base-Base interactions energy: -487.081 where: short stacking energy: -224.659 Base-Backbone interact. energy: 0.479 local terms energy: -215.929228 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -62.326 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -610.646379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.646379 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -196.221 Base-Backbone interact. energy: 1.482 local terms energy: -209.569127 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -555.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886181 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -166.149 Base-Backbone interact. energy: 1.741 local terms energy: -188.208406 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -557.240589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240589 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -170.081 Base-Backbone interact. energy: -1.329 local terms energy: -187.247896 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -457.914341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914341 (E_RNA) where: Base-Base interactions energy: -279.846 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.524 local terms energy: -177.544656 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -34.056 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -249.094074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.094074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.094074 (E_RNA) where: Base-Base interactions energy: -122.115 where: short stacking energy: -81.362 Base-Backbone interact. energy: -1.190 local terms energy: -125.789246 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 1.817 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -336.417665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.417665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.417665 (E_RNA) where: Base-Base interactions energy: -175.140 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.669 local terms energy: -160.608436 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -829.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.585019 (E_RNA) where: Base-Base interactions energy: -582.273 where: short stacking energy: -266.570 Base-Backbone interact. energy: 0.842 local terms energy: -248.154212 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -81.179 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -757.331718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.331718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.331718 (E_RNA) where: Base-Base interactions energy: -517.744 where: short stacking energy: -218.318 Base-Backbone interact. energy: -0.738 local terms energy: -238.849670 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -743.581471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.581471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.581471 (E_RNA) where: Base-Base interactions energy: -517.621 where: short stacking energy: -206.603 Base-Backbone interact. energy: -1.797 local terms energy: -224.162864 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -52.543 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -698.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.182027 (E_RNA) where: Base-Base interactions energy: -458.666 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.425 local terms energy: -238.091493 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -601.332485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332485 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -181.282 Base-Backbone interact. energy: 0.725 local terms energy: -196.086979 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -584.776802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776802 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -176.906 Base-Backbone interact. energy: -1.691 local terms energy: -194.103531 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -43.118 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -570.307273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307273 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -142.681 Base-Backbone interact. energy: -1.252 local terms energy: -195.170964 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -35.257 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -449.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065909 (E_RNA) where: Base-Base interactions energy: -282.350 where: short stacking energy: -116.251 Base-Backbone interact. energy: -1.677 local terms energy: -165.038350 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -359.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.800129 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -95.768 Base-Backbone interact. energy: 0.869 local terms energy: -125.167513 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -222.075530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.075530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.075530 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.107 local terms energy: -144.282889 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -839.894431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.894431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.894431 (E_RNA) where: Base-Base interactions energy: -573.025 where: short stacking energy: -260.728 Base-Backbone interact. energy: -0.545 local terms energy: -266.324938 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -771.938982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.938982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.938982 (E_RNA) where: Base-Base interactions energy: -541.950 where: short stacking energy: -230.563 Base-Backbone interact. energy: -1.305 local terms energy: -228.683793 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -732.332868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.332868 (E_RNA) where: Base-Base interactions energy: -522.117 where: short stacking energy: -206.309 Base-Backbone interact. energy: 0.644 local terms energy: -210.859844 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -685.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.830152 (E_RNA) where: Base-Base interactions energy: -466.170 where: short stacking energy: -211.526 Base-Backbone interact. energy: -0.474 local terms energy: -219.186060 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -633.597092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.597092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.597092 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -186.014 Base-Backbone interact. energy: -1.026 local terms energy: -203.545393 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.226235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226235 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -190.915 Base-Backbone interact. energy: 1.131 local terms energy: -193.453361 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -557.780841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780841 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -150.743 Base-Backbone interact. energy: -1.323 local terms energy: -192.153761 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -458.968595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.968595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.968595 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -117.776 Base-Backbone interact. energy: -1.071 local terms energy: -164.689562 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -335.216876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.216876 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -96.042 Base-Backbone interact. energy: -1.403 local terms energy: -160.476921 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -17.312 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -202.503626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.503626 (E_RNA) where: Base-Base interactions energy: -68.776 where: short stacking energy: -61.654 Base-Backbone interact. energy: -1.840 local terms energy: -131.887794 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -845.351442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.351442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.351442 (E_RNA) where: Base-Base interactions energy: -576.213 where: short stacking energy: -267.137 Base-Backbone interact. energy: -1.613 local terms energy: -267.525147 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -85.822 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -765.147011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.147011 (E_RNA) where: Base-Base interactions energy: -540.342 where: short stacking energy: -226.720 Base-Backbone interact. energy: -1.289 local terms energy: -223.515710 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -60.274 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -740.621379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.621379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.621379 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -197.419 Base-Backbone interact. energy: 0.993 local terms energy: -214.372099 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -690.263284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.263284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.263284 (E_RNA) where: Base-Base interactions energy: -453.778 where: short stacking energy: -199.057 Base-Backbone interact. energy: -1.712 local terms energy: -234.773719 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -590.920741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920741 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -169.347 Base-Backbone interact. energy: -1.429 local terms energy: -208.950716 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -588.868368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868368 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.741 local terms energy: -215.349292 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -39.008 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -579.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232413 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.885 local terms energy: -189.392240 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -35.390 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -500.668256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668256 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.597 local terms energy: -164.611402 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -289.987909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.987909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.987909 (E_RNA) where: Base-Base interactions energy: -153.479 where: short stacking energy: -81.649 Base-Backbone interact. energy: 0.851 local terms energy: -137.360050 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -210.595449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.595449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.595449 (E_RNA) where: Base-Base interactions energy: -63.549 where: short stacking energy: -46.185 Base-Backbone interact. energy: 0.675 local terms energy: -147.721470 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: 8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -830.252242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.252242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.252242 (E_RNA) where: Base-Base interactions energy: -564.453 where: short stacking energy: -266.158 Base-Backbone interact. energy: -0.472 local terms energy: -265.326975 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -77.359 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -749.539457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.539457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.539457 (E_RNA) where: Base-Base interactions energy: -527.266 where: short stacking energy: -202.651 Base-Backbone interact. energy: 1.959 local terms energy: -224.232661 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -734.717719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.717719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.717719 (E_RNA) where: Base-Base interactions energy: -501.473 where: short stacking energy: -214.633 Base-Backbone interact. energy: -1.409 local terms energy: -231.835240 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -682.169904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.169904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.169904 (E_RNA) where: Base-Base interactions energy: -455.300 where: short stacking energy: -207.746 Base-Backbone interact. energy: 1.746 local terms energy: -228.616073 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -65.010 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -598.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878867 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.075 local terms energy: -203.827650 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -616.674337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.674337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674337 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -184.634 Base-Backbone interact. energy: -1.491 local terms energy: -184.780043 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -590.526708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526708 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -153.306 Base-Backbone interact. energy: -2.405 local terms energy: -188.399098 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -39.027 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -522.276119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276119 (E_RNA) where: Base-Base interactions energy: -333.990 where: short stacking energy: -144.942 Base-Backbone interact. energy: -1.144 local terms energy: -187.142670 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -294.956317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.956317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.956317 (E_RNA) where: Base-Base interactions energy: -148.870 where: short stacking energy: -83.560 Base-Backbone interact. energy: 0.846 local terms energy: -146.932143 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -3.600 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -209.640579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.640579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.640579 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -53.786 Base-Backbone interact. energy: -1.064 local terms energy: -148.869575 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: 8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -833.576622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.576622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.576622 (E_RNA) where: Base-Base interactions energy: -583.131 where: short stacking energy: -271.516 Base-Backbone interact. energy: -0.868 local terms energy: -249.578013 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -767.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.006044 (E_RNA) where: Base-Base interactions energy: -533.665 where: short stacking energy: -198.825 Base-Backbone interact. energy: -1.026 local terms energy: -232.315730 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -719.460366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.460366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.460366 (E_RNA) where: Base-Base interactions energy: -493.391 where: short stacking energy: -223.986 Base-Backbone interact. energy: 0.047 local terms energy: -226.116833 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -62.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -729.685672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.685672 (E_RNA) where: Base-Base interactions energy: -502.975 where: short stacking energy: -223.908 Base-Backbone interact. energy: 5.145 local terms energy: -231.855455 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -36.280 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -615.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.810841 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -194.148 Base-Backbone interact. energy: -0.271 local terms energy: -201.195356 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -46.291 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -586.162115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.162115 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.475 local terms energy: -206.978402 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -569.083722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083722 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -158.240 Base-Backbone interact. energy: -1.402 local terms energy: -195.041588 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -494.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663921 (E_RNA) where: Base-Base interactions energy: -312.795 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.988 local terms energy: -180.880814 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -22.861 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -347.293291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.293291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.293291 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.678 local terms energy: -149.214123 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.573 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -210.005323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.005323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005323 (E_RNA) where: Base-Base interactions energy: -75.837 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.514 local terms energy: -133.654444 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -816.948694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.948694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.948694 (E_RNA) where: Base-Base interactions energy: -572.275 where: short stacking energy: -254.601 Base-Backbone interact. energy: -1.076 local terms energy: -243.597373 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -75.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -763.022887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.022887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.022887 (E_RNA) where: Base-Base interactions energy: -539.251 where: short stacking energy: -207.864 Base-Backbone interact. energy: -0.155 local terms energy: -223.617542 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -730.697044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697044 (E_RNA) where: Base-Base interactions energy: -499.115 where: short stacking energy: -228.164 Base-Backbone interact. energy: 0.487 local terms energy: -232.068740 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -724.817073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.817073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.817073 (E_RNA) where: Base-Base interactions energy: -489.001 where: short stacking energy: -213.197 Base-Backbone interact. energy: 0.384 local terms energy: -236.199925 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -613.719364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.719364 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.961 local terms energy: -198.672832 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -606.983864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983864 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -179.381 Base-Backbone interact. energy: -0.297 local terms energy: -202.420583 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -501.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244070 (E_RNA) where: Base-Base interactions energy: -332.361 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.631 local terms energy: -168.252202 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -39.899 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -488.015639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.015639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015639 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -153.990 Base-Backbone interact. energy: 0.113 local terms energy: -168.257076 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -25.480 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: 171 Temperature: 1.300000 Total energy: -337.734301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.734301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.734301 (E_RNA) where: Base-Base interactions energy: -174.443 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.061 local terms energy: -163.230130 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -187.913494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.913494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.913494 (E_RNA) where: Base-Base interactions energy: -79.515 where: short stacking energy: -59.416 Base-Backbone interact. energy: 0.321 local terms energy: -108.720017 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -850.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.535959 (E_RNA) where: Base-Base interactions energy: -591.966 where: short stacking energy: -269.633 Base-Backbone interact. energy: 0.696 local terms energy: -259.265781 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -747.211895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.211895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.211895 (E_RNA) where: Base-Base interactions energy: -507.784 where: short stacking energy: -200.151 Base-Backbone interact. energy: -0.879 local terms energy: -238.549248 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -733.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.316897 (E_RNA) where: Base-Base interactions energy: -499.429 where: short stacking energy: -236.523 Base-Backbone interact. energy: 0.285 local terms energy: -234.173226 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -713.139756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.139756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.139756 (E_RNA) where: Base-Base interactions energy: -502.326 where: short stacking energy: -213.065 Base-Backbone interact. energy: 0.579 local terms energy: -211.392741 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -604.334820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.334820 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -183.738 Base-Backbone interact. energy: -0.725 local terms energy: -205.240273 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -602.754168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754168 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -178.484 Base-Backbone interact. energy: -1.316 local terms energy: -178.305703 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -17.803 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -512.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.501372 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -154.565 Base-Backbone interact. energy: 0.726 local terms energy: -191.606830 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -481.026373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.026373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026373 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.477 local terms energy: -188.724684 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -298.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464710 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.259 local terms energy: -144.934713 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -0.412 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -195.613388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.613388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.613388 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -57.677 Base-Backbone interact. energy: 0.309 local terms energy: -128.154232 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: 6.438 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -826.072383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.072383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.072383 (E_RNA) where: Base-Base interactions energy: -577.443 where: short stacking energy: -264.620 Base-Backbone interact. energy: -1.269 local terms energy: -247.360112 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -77.697 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -741.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.372475 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -233.598 Base-Backbone interact. energy: -0.256 local terms energy: -240.656001 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -73.916 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -745.273924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.273924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.273924 (E_RNA) where: Base-Base interactions energy: -505.734 where: short stacking energy: -210.190 Base-Backbone interact. energy: -0.729 local terms energy: -238.811055 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -727.208115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.208115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.208115 (E_RNA) where: Base-Base interactions energy: -491.988 where: short stacking energy: -224.680 Base-Backbone interact. energy: -1.007 local terms energy: -234.213422 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -594.698752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698752 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -197.573 Base-Backbone interact. energy: -0.388 local terms energy: -178.986255 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -597.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100963 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.574 local terms energy: -205.600758 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -505.553214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553214 (E_RNA) where: Base-Base interactions energy: -298.872 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.961 local terms energy: -205.720343 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -42.388 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.711315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.711315 (E_RNA) where: Base-Base interactions energy: -324.597 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.169 local terms energy: -177.283163 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -33.249 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -312.217935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.217935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.217935 (E_RNA) where: Base-Base interactions energy: -158.124 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.906 local terms energy: -153.188066 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -220.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304793 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -47.961 Base-Backbone interact. energy: -0.689 local terms energy: -131.143895 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: 10.969 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -833.753008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.753008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.753008 (E_RNA) where: Base-Base interactions energy: -576.065 where: short stacking energy: -255.460 Base-Backbone interact. energy: 0.125 local terms energy: -257.813275 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -760.193196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.193196 (E_RNA) where: Base-Base interactions energy: -515.288 where: short stacking energy: -246.470 Base-Backbone interact. energy: -0.171 local terms energy: -244.733775 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -733.301563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.301563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.301563 (E_RNA) where: Base-Base interactions energy: -501.500 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.996 local terms energy: -230.805129 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -719.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.674102 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -211.500 Base-Backbone interact. energy: -0.322 local terms energy: -235.258130 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -632.299498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.299498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.299498 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -177.845 Base-Backbone interact. energy: -1.114 local terms energy: -199.101534 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -20.921 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.006184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006184 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.524 local terms energy: -181.017064 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -41.190 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: 174 Temperature: 1.200000 Total energy: -495.648928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.648928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648928 (E_RNA) where: Base-Base interactions energy: -320.479 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.579 local terms energy: -174.591604 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -28.801 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -470.000985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.000985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.000985 (E_RNA) where: Base-Base interactions energy: -303.687 where: short stacking energy: -145.081 Base-Backbone interact. energy: -1.236 local terms energy: -165.077756 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -309.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038835 (E_RNA) where: Base-Base interactions energy: -169.170 where: short stacking energy: -92.006 Base-Backbone interact. energy: 0.465 local terms energy: -140.333629 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -211.984504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.984504 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.432 local terms energy: -138.788136 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -836.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.223801 (E_RNA) where: Base-Base interactions energy: -566.779 where: short stacking energy: -257.704 Base-Backbone interact. energy: -0.258 local terms energy: -269.186199 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -748.369062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.369062 (E_RNA) where: Base-Base interactions energy: -523.394 where: short stacking energy: -208.521 Base-Backbone interact. energy: -2.101 local terms energy: -222.874163 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -738.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.812792 (E_RNA) where: Base-Base interactions energy: -504.485 where: short stacking energy: -220.627 Base-Backbone interact. energy: -1.747 local terms energy: -232.581116 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -720.053737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.053737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.053737 (E_RNA) where: Base-Base interactions energy: -487.177 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.425 local terms energy: -232.451821 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -656.979412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.979412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.979412 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.032 local terms energy: -211.599030 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -57.738 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -605.848187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848187 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -182.767 Base-Backbone interact. energy: -0.117 local terms energy: -204.305866 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -39.916 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -501.525159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525159 (E_RNA) where: Base-Base interactions energy: -322.068 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.136 local terms energy: -179.321224 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -481.907015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907015 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -161.666 Base-Backbone interact. energy: 3.325 local terms energy: -173.187478 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -302.592687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592687 (E_RNA) where: Base-Base interactions energy: -164.924 where: short stacking energy: -103.218 Base-Backbone interact. energy: 4.554 local terms energy: -142.222155 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -7.254 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -197.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.233183 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.239 local terms energy: -119.677302 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -835.765874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.765874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.765874 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -260.829 Base-Backbone interact. energy: -0.149 local terms energy: -259.540327 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -750.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.194585 (E_RNA) where: Base-Base interactions energy: -528.419 where: short stacking energy: -215.643 Base-Backbone interact. energy: 1.213 local terms energy: -222.988837 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -52.877 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -723.993389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.993389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993389 (E_RNA) where: Base-Base interactions energy: -488.897 where: short stacking energy: -207.488 Base-Backbone interact. energy: -0.847 local terms energy: -234.249612 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -60.947 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: 176 Temperature: 1.050000 Total energy: -702.451922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.451922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.451922 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -212.705 Base-Backbone interact. energy: -0.504 local terms energy: -224.714942 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -634.228898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.228898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.228898 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -175.418 Base-Backbone interact. energy: 0.012 local terms energy: -204.959260 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -612.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862165 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -171.448 Base-Backbone interact. energy: -2.506 local terms energy: -205.587257 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -41.736 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -509.142238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142238 (E_RNA) where: Base-Base interactions energy: -317.421 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.301 local terms energy: -191.420527 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -35.651 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -488.319132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.319132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319132 (E_RNA) where: Base-Base interactions energy: -313.168 where: short stacking energy: -138.749 Base-Backbone interact. energy: -1.704 local terms energy: -173.446625 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -349.480357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.480357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.480357 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -105.640 Base-Backbone interact. energy: 2.172 local terms energy: -159.310843 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -255.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.054970 (E_RNA) where: Base-Base interactions energy: -120.265 where: short stacking energy: -67.304 Base-Backbone interact. energy: -1.184 local terms energy: -133.605899 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -833.421363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.421363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.421363 (E_RNA) where: Base-Base interactions energy: -581.381 where: short stacking energy: -264.798 Base-Backbone interact. energy: -1.542 local terms energy: -250.498161 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -75.434 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: 177 Temperature: 0.950000 Total energy: -740.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.498894 (E_RNA) where: Base-Base interactions energy: -513.791 where: short stacking energy: -209.652 Base-Backbone interact. energy: -3.738 local terms energy: -222.969629 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -52.832 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -749.036672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.036672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.036672 (E_RNA) where: Base-Base interactions energy: -518.803 where: short stacking energy: -220.623 Base-Backbone interact. energy: -1.448 local terms energy: -228.785605 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -697.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.635851 (E_RNA) where: Base-Base interactions energy: -475.743 where: short stacking energy: -234.488 Base-Backbone interact. energy: -0.732 local terms energy: -221.160766 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -644.346353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.346353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.346353 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -188.556 Base-Backbone interact. energy: -2.491 local terms energy: -210.709701 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -590.043995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043995 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -154.210 Base-Backbone interact. energy: -1.131 local terms energy: -181.237200 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -496.083811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.083811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.083811 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.001 local terms energy: -171.661353 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -21.843 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: 177 Temperature: 1.250000 Total energy: -471.580139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580139 (E_RNA) where: Base-Base interactions energy: -306.039 where: short stacking energy: -141.243 Base-Backbone interact. energy: 2.860 local terms energy: -168.400333 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -321.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805924 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.400 local terms energy: -139.854165 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -268.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.880545 (E_RNA) where: Base-Base interactions energy: -130.046 where: short stacking energy: -72.515 Base-Backbone interact. energy: -1.318 local terms energy: -137.516613 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -843.014442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.014442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.014442 (E_RNA) where: Base-Base interactions energy: -584.461 where: short stacking energy: -274.236 Base-Backbone interact. energy: -1.181 local terms energy: -257.372389 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -79.132 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -748.376193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.376193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.376193 (E_RNA) where: Base-Base interactions energy: -537.956 where: short stacking energy: -215.051 Base-Backbone interact. energy: -0.577 local terms energy: -209.843187 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -52.583 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -741.822556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.822556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.822556 (E_RNA) where: Base-Base interactions energy: -515.100 where: short stacking energy: -223.602 Base-Backbone interact. energy: 0.171 local terms energy: -226.893641 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -689.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.036628 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.716 local terms energy: -231.703460 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -646.982455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.982455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.982455 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -208.326 Base-Backbone interact. energy: 1.612 local terms energy: -208.905463 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -555.537937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537937 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -177.580 Base-Backbone interact. energy: -0.992 local terms energy: -188.908549 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -486.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504258 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -141.271 Base-Backbone interact. energy: 1.717 local terms energy: -185.653244 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -469.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352410 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -130.289 Base-Backbone interact. energy: 1.079 local terms energy: -166.980693 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -341.992864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.992864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.992864 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -97.717 Base-Backbone interact. energy: -0.740 local terms energy: -132.320377 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -247.400312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.400312 (E_RNA) where: Base-Base interactions energy: -115.167 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.680 local terms energy: -131.552736 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -24.622 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -831.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.657279 (E_RNA) where: Base-Base interactions energy: -574.960 where: short stacking energy: -267.337 Base-Backbone interact. energy: -0.121 local terms energy: -256.576587 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -82.831 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -755.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.917667 (E_RNA) where: Base-Base interactions energy: -541.890 where: short stacking energy: -218.224 Base-Backbone interact. energy: -0.684 local terms energy: -213.343294 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -52.834 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -729.375017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.375017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.375017 (E_RNA) where: Base-Base interactions energy: -493.776 where: short stacking energy: -206.060 Base-Backbone interact. energy: -0.689 local terms energy: -234.909616 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -33.698 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -667.337958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.337958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.337958 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -199.536 Base-Backbone interact. energy: -0.324 local terms energy: -224.876027 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -31.380 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -700.071095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.071095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.071095 (E_RNA) where: Base-Base interactions energy: -481.289 where: short stacking energy: -215.562 Base-Backbone interact. energy: -0.580 local terms energy: -218.202324 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -532.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812797 (E_RNA) where: Base-Base interactions energy: -348.103 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.766 local terms energy: -183.943523 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -483.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226080 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.299 local terms energy: -169.891556 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -22.350 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -488.683893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683893 (E_RNA) where: Base-Base interactions energy: -310.680 where: short stacking energy: -142.883 Base-Backbone interact. energy: -1.562 local terms energy: -176.441758 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -327.905149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905149 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -91.525 Base-Backbone interact. energy: 5.010 local terms energy: -136.206669 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -246.107029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.107029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107029 (E_RNA) where: Base-Base interactions energy: -110.923 where: short stacking energy: -64.706 Base-Backbone interact. energy: 0.322 local terms energy: -135.506410 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -847.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.787059 (E_RNA) where: Base-Base interactions energy: -578.013 where: short stacking energy: -274.085 Base-Backbone interact. energy: 1.064 local terms energy: -270.837989 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -761.955364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.955364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.955364 (E_RNA) where: Base-Base interactions energy: -529.460 where: short stacking energy: -208.496 Base-Backbone interact. energy: -1.774 local terms energy: -230.720998 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -719.377819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.377819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.377819 (E_RNA) where: Base-Base interactions energy: -494.983 where: short stacking energy: -215.607 Base-Backbone interact. energy: -1.391 local terms energy: -223.003694 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -650.516661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.516661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.516661 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -185.624 Base-Backbone interact. energy: 0.371 local terms energy: -206.756904 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -679.388557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.388557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.388557 (E_RNA) where: Base-Base interactions energy: -457.049 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.082 local terms energy: -222.257450 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -535.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643593 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -156.365 Base-Backbone interact. energy: 0.737 local terms energy: -196.879875 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -504.820926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.820926 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -145.214 Base-Backbone interact. energy: -1.589 local terms energy: -179.891864 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -24.704 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -487.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484887 (E_RNA) where: Base-Base interactions energy: -307.421 where: short stacking energy: -133.451 Base-Backbone interact. energy: -1.304 local terms energy: -178.760011 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -318.930888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.930888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.930888 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.215 local terms energy: -147.780004 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -224.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.556724 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.293 local terms energy: -124.091581 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -15.034 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -831.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.334020 (E_RNA) where: Base-Base interactions energy: -582.684 where: short stacking energy: -260.404 Base-Backbone interact. energy: -1.081 local terms energy: -247.569695 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -75.788 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: 181 Temperature: 0.950000 Total energy: -758.376654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.376654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.376654 (E_RNA) where: Base-Base interactions energy: -522.668 where: short stacking energy: -212.192 Base-Backbone interact. energy: 2.803 local terms energy: -238.512004 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -721.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.539914 (E_RNA) where: Base-Base interactions energy: -477.516 where: short stacking energy: -209.784 Base-Backbone interact. energy: -0.828 local terms energy: -243.195136 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -666.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.396230 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -184.889 Base-Backbone interact. energy: -1.187 local terms energy: -208.381782 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -21.994 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -658.383266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.383266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.383266 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.470 local terms energy: -224.107718 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.755615 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -159.136 Base-Backbone interact. energy: 0.017 local terms energy: -190.803149 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.990 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -499.607277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607277 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -146.853 Base-Backbone interact. energy: 4.706 local terms energy: -183.738042 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -481.457697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.457697 (E_RNA) where: Base-Base interactions energy: -323.634 where: short stacking energy: -151.982 Base-Backbone interact. energy: -1.924 local terms energy: -155.900161 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -27.367 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -314.098680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.098680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.098680 (E_RNA) where: Base-Base interactions energy: -162.037 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.765 local terms energy: -151.296274 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -18.582 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -208.388782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.388782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.388782 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -78.782 Base-Backbone interact. energy: -1.121 local terms energy: -118.906530 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -833.132022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.132022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.132022 (E_RNA) where: Base-Base interactions energy: -585.378 where: short stacking energy: -268.206 Base-Backbone interact. energy: -0.761 local terms energy: -246.993109 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -76.166 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -744.737142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.737142 (E_RNA) where: Base-Base interactions energy: -517.048 where: short stacking energy: -209.636 Base-Backbone interact. energy: -0.113 local terms energy: -227.575715 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -726.917162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.917162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.917162 (E_RNA) where: Base-Base interactions energy: -487.468 where: short stacking energy: -219.329 Base-Backbone interact. energy: 1.837 local terms energy: -241.286095 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -687.129840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.129840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.129840 (E_RNA) where: Base-Base interactions energy: -467.990 where: short stacking energy: -223.129 Base-Backbone interact. energy: -0.235 local terms energy: -218.904333 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -62.970 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -669.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.268025 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.766 local terms energy: -224.036243 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -57.778 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -524.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183569 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.524 local terms energy: -173.039049 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -17.628 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -504.916522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916522 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -160.263 Base-Backbone interact. energy: 4.363 local terms energy: -191.636648 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.985 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -546.586828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586828 (E_RNA) where: Base-Base interactions energy: -376.748 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.982 local terms energy: -168.856827 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -324.336323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.336323 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.728 local terms energy: -129.292080 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.155 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -221.416923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.416923 (E_RNA) where: Base-Base interactions energy: -76.388 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.727 local terms energy: -144.302576 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -812.475588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.475588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.475588 (E_RNA) where: Base-Base interactions energy: -567.181 where: short stacking energy: -250.981 Base-Backbone interact. energy: -0.028 local terms energy: -245.266577 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -767.891888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.891888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.891888 (E_RNA) where: Base-Base interactions energy: -533.394 where: short stacking energy: -202.438 Base-Backbone interact. energy: -1.738 local terms energy: -232.759934 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -741.174814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.174814 (E_RNA) where: Base-Base interactions energy: -511.766 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.487 local terms energy: -228.922172 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -68.670 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -697.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.333150 (E_RNA) where: Base-Base interactions energy: -469.935 where: short stacking energy: -217.208 Base-Backbone interact. energy: -0.876 local terms energy: -226.522525 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -679.666221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.666221 (E_RNA) where: Base-Base interactions energy: -454.343 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.721 local terms energy: -224.602146 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -31.519 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -551.722531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722531 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.460 local terms energy: -184.402099 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -504.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074561 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.121 local terms energy: -169.653174 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -524.864040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.864040 (E_RNA) where: Base-Base interactions energy: -356.812 where: short stacking energy: -168.830 Base-Backbone interact. energy: 0.267 local terms energy: -168.319616 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -41.378 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: 183 Temperature: 1.300000 Total energy: -301.113713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.113713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.113713 (E_RNA) where: Base-Base interactions energy: -161.186 where: short stacking energy: -73.803 Base-Backbone interact. energy: 2.391 local terms energy: -142.319101 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -194.972657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.972657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.972657 (E_RNA) where: Base-Base interactions energy: -61.499 where: short stacking energy: -62.037 Base-Backbone interact. energy: 2.159 local terms energy: -135.633035 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -826.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.724904 (E_RNA) where: Base-Base interactions energy: -580.874 where: short stacking energy: -264.095 Base-Backbone interact. energy: 2.183 local terms energy: -248.034127 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -747.623655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.623655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.623655 (E_RNA) where: Base-Base interactions energy: -523.381 where: short stacking energy: -200.883 Base-Backbone interact. energy: -1.170 local terms energy: -223.072979 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -32.869 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -744.773871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.773871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.773871 (E_RNA) where: Base-Base interactions energy: -509.707 where: short stacking energy: -219.541 Base-Backbone interact. energy: 1.852 local terms energy: -236.918489 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -64.141 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -707.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.320356 (E_RNA) where: Base-Base interactions energy: -490.850 where: short stacking energy: -220.437 Base-Backbone interact. energy: -0.145 local terms energy: -216.325557 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -62.484 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -662.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885132 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -201.616 Base-Backbone interact. energy: -1.875 local terms energy: -210.568416 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -587.200288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200288 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.459 local terms energy: -204.050188 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -43.911 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -521.775883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775883 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.790 local terms energy: -187.167731 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -34.264 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -549.052354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052354 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -158.229 Base-Backbone interact. energy: -1.098 local terms energy: -186.832803 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -298.839080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.839080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.839080 (E_RNA) where: Base-Base interactions energy: -151.092 where: short stacking energy: -82.951 Base-Backbone interact. energy: 2.206 local terms energy: -149.952960 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -6.291 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -222.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.418283 (E_RNA) where: Base-Base interactions energy: -90.969 where: short stacking energy: -57.877 Base-Backbone interact. energy: 2.724 local terms energy: -134.173328 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: 7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -828.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.165341 (E_RNA) where: Base-Base interactions energy: -567.641 where: short stacking energy: -256.450 Base-Backbone interact. energy: -0.649 local terms energy: -259.875977 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -752.132328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.132328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.132328 (E_RNA) where: Base-Base interactions energy: -536.331 where: short stacking energy: -217.831 Base-Backbone interact. energy: -2.902 local terms energy: -212.900044 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -737.333339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.333339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.333339 (E_RNA) where: Base-Base interactions energy: -503.039 where: short stacking energy: -214.162 Base-Backbone interact. energy: -0.657 local terms energy: -233.637221 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -61.917 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -731.391319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.391319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391319 (E_RNA) where: Base-Base interactions energy: -486.714 where: short stacking energy: -220.575 Base-Backbone interact. energy: -0.393 local terms energy: -244.284774 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -658.968235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.968235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.968235 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -190.229 Base-Backbone interact. energy: -0.906 local terms energy: -208.997847 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -564.379681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379681 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -175.246 Base-Backbone interact. energy: -1.894 local terms energy: -198.792754 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.771554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771554 (E_RNA) where: Base-Base interactions energy: -338.893 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.332 local terms energy: -174.546263 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -539.940215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940215 (E_RNA) where: Base-Base interactions energy: -353.280 where: short stacking energy: -150.644 Base-Backbone interact. energy: 0.241 local terms energy: -186.901241 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -307.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.288166 (E_RNA) where: Base-Base interactions energy: -170.536 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.536 local terms energy: -136.216074 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -8.280 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -219.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.211667 (E_RNA) where: Base-Base interactions energy: -100.416 where: short stacking energy: -86.755 Base-Backbone interact. energy: -0.625 local terms energy: -118.170525 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -843.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.477134 (E_RNA) where: Base-Base interactions energy: -579.334 where: short stacking energy: -265.649 Base-Backbone interact. energy: -0.535 local terms energy: -263.608358 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -759.995492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.995492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.995492 (E_RNA) where: Base-Base interactions energy: -533.100 where: short stacking energy: -216.185 Base-Backbone interact. energy: -0.792 local terms energy: -226.103572 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -743.009663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.009663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.009663 (E_RNA) where: Base-Base interactions energy: -514.620 where: short stacking energy: -246.302 Base-Backbone interact. energy: -0.303 local terms energy: -228.087081 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -726.369406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.369406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.369406 (E_RNA) where: Base-Base interactions energy: -491.794 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.724 local terms energy: -233.851092 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -674.887672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.887672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.887672 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -202.983 Base-Backbone interact. energy: -1.466 local terms energy: -222.168470 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -61.988 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -578.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314246 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.927 local terms energy: -199.659204 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -556.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329661 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.908 local terms energy: -177.249282 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -482.389793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.389793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389793 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -142.379 Base-Backbone interact. energy: 1.919 local terms energy: -169.988025 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -26.230 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -313.130157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.130157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.130157 (E_RNA) where: Base-Base interactions energy: -177.316 where: short stacking energy: -95.271 Base-Backbone interact. energy: 1.677 local terms energy: -137.490995 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -4.422 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: 186 Temperature: 1.350000 Total energy: -221.472252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.472252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472252 (E_RNA) where: Base-Base interactions energy: -120.414 where: short stacking energy: -67.577 Base-Backbone interact. energy: 1.075 local terms energy: -102.133792 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -838.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.311663 (E_RNA) where: Base-Base interactions energy: -570.503 where: short stacking energy: -257.611 Base-Backbone interact. energy: -0.082 local terms energy: -267.726725 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -77.031 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: 187 Temperature: 0.950000 Total energy: -735.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.493062 (E_RNA) where: Base-Base interactions energy: -507.803 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.741 local terms energy: -226.948444 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -54.797 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -757.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.773702 (E_RNA) where: Base-Base interactions energy: -508.492 where: short stacking energy: -234.725 Base-Backbone interact. energy: -1.506 local terms energy: -247.775803 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -68.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -677.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.948515 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -202.952 Base-Backbone interact. energy: -0.320 local terms energy: -232.817655 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -697.599669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.599669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.599669 (E_RNA) where: Base-Base interactions energy: -476.094 where: short stacking energy: -201.723 Base-Backbone interact. energy: -0.210 local terms energy: -221.295851 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -605.365092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365092 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.353 local terms energy: -200.087602 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -575.595396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595396 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -176.987 Base-Backbone interact. energy: -1.119 local terms energy: -199.361619 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.875769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875769 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -139.106 Base-Backbone interact. energy: 0.520 local terms energy: -200.474814 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -318.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.029717 (E_RNA) where: Base-Base interactions energy: -177.935 where: short stacking energy: -91.716 Base-Backbone interact. energy: 0.087 local terms energy: -140.181565 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: 1.907 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -213.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.204144 (E_RNA) where: Base-Base interactions energy: -82.115 where: short stacking energy: -66.544 Base-Backbone interact. energy: 1.194 local terms energy: -132.283032 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -825.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.540892 (E_RNA) where: Base-Base interactions energy: -575.808 where: short stacking energy: -252.594 Base-Backbone interact. energy: -1.731 local terms energy: -248.001603 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -77.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -759.913095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.913095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.913095 (E_RNA) where: Base-Base interactions energy: -540.855 where: short stacking energy: -212.019 Base-Backbone interact. energy: -2.692 local terms energy: -216.366117 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -738.520771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.520771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.520771 (E_RNA) where: Base-Base interactions energy: -501.240 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.158 local terms energy: -237.122639 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -65.482 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -673.708698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.708698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.708698 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -188.623 Base-Backbone interact. energy: 0.853 local terms energy: -213.355643 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -718.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.736429 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -220.426 Base-Backbone interact. energy: -0.360 local terms energy: -222.661794 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -574.179443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179443 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.461 local terms energy: -170.425231 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.386 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -539.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168226 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.708 local terms energy: -186.449353 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -500.846547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846547 (E_RNA) where: Base-Base interactions energy: -330.838 where: short stacking energy: -145.403 Base-Backbone interact. energy: 4.277 local terms energy: -174.286188 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -33.249 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -331.977045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977045 (E_RNA) where: Base-Base interactions energy: -174.415 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.196 local terms energy: -157.366103 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -9.539 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -215.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.916809 (E_RNA) where: Base-Base interactions energy: -94.974 where: short stacking energy: -78.708 Base-Backbone interact. energy: -1.143 local terms energy: -119.799786 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -821.979976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.979976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.979976 (E_RNA) where: Base-Base interactions energy: -564.110 where: short stacking energy: -250.208 Base-Backbone interact. energy: -0.869 local terms energy: -257.000344 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -752.029932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.029932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.029932 (E_RNA) where: Base-Base interactions energy: -526.116 where: short stacking energy: -204.214 Base-Backbone interact. energy: -3.147 local terms energy: -222.766023 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -730.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.996516 (E_RNA) where: Base-Base interactions energy: -507.071 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.450 local terms energy: -223.476193 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -65.161 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -687.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.437578 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -191.708 Base-Backbone interact. energy: -0.282 local terms energy: -239.195299 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -56.821 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: 189 Temperature: 1.100000 Total energy: -660.098868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.098868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.098868 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -198.043 Base-Backbone interact. energy: 1.418 local terms energy: -214.786455 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -30.775 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.203216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203216 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.445 local terms energy: -181.123709 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.388 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -557.208383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208383 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.833 local terms energy: -195.440926 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -503.434009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.434009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.434009 (E_RNA) where: Base-Base interactions energy: -317.630 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.135 local terms energy: -185.939280 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -326.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.787180 (E_RNA) where: Base-Base interactions energy: -176.485 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.268 local terms energy: -150.034689 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -208.287679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.287679 (E_RNA) where: Base-Base interactions energy: -85.112 where: short stacking energy: -54.990 Base-Backbone interact. energy: 2.461 local terms energy: -125.636661 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: 15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -836.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.576974 (E_RNA) where: Base-Base interactions energy: -587.154 where: short stacking energy: -249.936 Base-Backbone interact. energy: -0.103 local terms energy: -249.319887 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -763.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.051262 (E_RNA) where: Base-Base interactions energy: -527.192 where: short stacking energy: -218.918 Base-Backbone interact. energy: -0.894 local terms energy: -234.965486 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -745.230678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.230678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.230678 (E_RNA) where: Base-Base interactions energy: -522.857 where: short stacking energy: -223.451 Base-Backbone interact. energy: -0.427 local terms energy: -221.946724 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -699.804099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.804099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.804099 (E_RNA) where: Base-Base interactions energy: -490.791 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.663 local terms energy: -208.349569 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -60.422 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -660.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.141529 (E_RNA) where: Base-Base interactions energy: -454.626 where: short stacking energy: -219.844 Base-Backbone interact. energy: 0.051 local terms energy: -205.566677 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -562.322665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.322665 (E_RNA) where: Base-Base interactions energy: -368.658 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.487 local terms energy: -193.176853 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -567.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192458 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -177.152 Base-Backbone interact. energy: 6.788 local terms energy: -178.367291 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -482.870101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.870101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.870101 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.704 local terms energy: -172.945211 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -334.920009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920009 (E_RNA) where: Base-Base interactions energy: -175.066 where: short stacking energy: -99.850 Base-Backbone interact. energy: 0.006 local terms energy: -159.860653 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -10.931 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -222.809200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.809200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.809200 (E_RNA) where: Base-Base interactions energy: -95.896 where: short stacking energy: -58.803 Base-Backbone interact. energy: 0.202 local terms energy: -127.115496 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -5.864 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -822.871366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.871366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.871366 (E_RNA) where: Base-Base interactions energy: -557.561 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.353 local terms energy: -264.957491 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -767.270907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.270907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.270907 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -203.255 Base-Backbone interact. energy: -2.515 local terms energy: -237.514593 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -33.719 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -744.962227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.962227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.962227 (E_RNA) where: Base-Base interactions energy: -521.164 where: short stacking energy: -233.989 Base-Backbone interact. energy: -0.623 local terms energy: -223.175005 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -700.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.987126 (E_RNA) where: Base-Base interactions energy: -473.863 where: short stacking energy: -208.456 Base-Backbone interact. energy: -2.840 local terms energy: -224.283916 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -667.043220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.043220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.043220 (E_RNA) where: Base-Base interactions energy: -455.211 where: short stacking energy: -220.606 Base-Backbone interact. energy: -1.295 local terms energy: -210.537342 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -29.261 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -619.433433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.433433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.433433 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -195.085 Base-Backbone interact. energy: -2.263 local terms energy: -187.839411 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.082 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -554.162639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162639 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -156.882 Base-Backbone interact. energy: 5.428 local terms energy: -199.486871 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -496.595981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.595981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595981 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.936 local terms energy: -179.409582 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.068 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -351.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.197107 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -95.337 Base-Backbone interact. energy: -0.279 local terms energy: -156.277681 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -234.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.930899 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.131 local terms energy: -124.643121 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -831.852936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.852936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.852936 (E_RNA) where: Base-Base interactions energy: -571.854 where: short stacking energy: -266.518 Base-Backbone interact. energy: -0.747 local terms energy: -259.252390 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -747.923692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.923692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.923692 (E_RNA) where: Base-Base interactions energy: -524.036 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.097 local terms energy: -223.790924 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -30.657 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -698.322964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.322964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.322964 (E_RNA) where: Base-Base interactions energy: -476.597 where: short stacking energy: -214.214 Base-Backbone interact. energy: -1.697 local terms energy: -220.029444 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -730.663746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.663746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.663746 (E_RNA) where: Base-Base interactions energy: -486.936 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.468 local terms energy: -243.259266 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -67.851 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -616.292059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.292059 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.214 local terms energy: -197.586642 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -668.986335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.986335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.986335 (E_RNA) where: Base-Base interactions energy: -462.765 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.243 local terms energy: -205.977619 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -553.694265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694265 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -166.811 Base-Backbone interact. energy: 0.622 local terms energy: -177.687496 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -489.691767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691767 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -145.013 Base-Backbone interact. energy: 0.301 local terms energy: -159.305353 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -354.975569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975569 (E_RNA) where: Base-Base interactions energy: -207.022 where: short stacking energy: -101.990 Base-Backbone interact. energy: 0.011 local terms energy: -147.965122 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.758 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -217.438409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.438409 (E_RNA) where: Base-Base interactions energy: -76.561 where: short stacking energy: -68.376 Base-Backbone interact. energy: 2.442 local terms energy: -143.319689 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: 2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -824.810931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.810931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.810931 (E_RNA) where: Base-Base interactions energy: -574.238 where: short stacking energy: -255.626 Base-Backbone interact. energy: -1.146 local terms energy: -249.427059 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -77.547 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -755.558485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.558485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.558485 (E_RNA) where: Base-Base interactions energy: -540.418 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.088 local terms energy: -215.052178 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -49.498 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -731.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.243364 (E_RNA) where: Base-Base interactions energy: -496.268 where: short stacking energy: -216.438 Base-Backbone interact. energy: -0.742 local terms energy: -234.233378 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -62.486 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: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -735.952422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.952422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.952422 (E_RNA) where: Base-Base interactions energy: -496.834 where: short stacking energy: -232.438 Base-Backbone interact. energy: -2.171 local terms energy: -236.948003 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -596.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420994 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -161.691 Base-Backbone interact. energy: -1.293 local terms energy: -197.491070 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -39.535 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: 193 Temperature: 1.150000 Total energy: -640.802725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.802725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.802725 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -183.543 Base-Backbone interact. energy: -0.182 local terms energy: -203.707924 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -560.651064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651064 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.503 local terms energy: -181.287905 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -525.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728011 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -148.683 Base-Backbone interact. energy: 0.284 local terms energy: -186.609523 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -333.824593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.824593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.824593 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.968 local terms energy: -118.833322 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: 9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -223.944287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.944287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.944287 (E_RNA) where: Base-Base interactions energy: -87.550 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.976 local terms energy: -135.418300 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -820.756923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.756923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.756923 (E_RNA) where: Base-Base interactions energy: -569.052 where: short stacking energy: -249.245 Base-Backbone interact. energy: -0.276 local terms energy: -251.429792 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -74.049 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -760.537504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.537504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.537504 (E_RNA) where: Base-Base interactions energy: -537.073 where: short stacking energy: -227.459 Base-Backbone interact. energy: -2.544 local terms energy: -220.920338 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -56.000 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -720.791865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.791865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.791865 (E_RNA) where: Base-Base interactions energy: -496.615 where: short stacking energy: -222.526 Base-Backbone interact. energy: -0.913 local terms energy: -223.264158 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -60.384 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -737.933433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.933433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.933433 (E_RNA) where: Base-Base interactions energy: -493.257 where: short stacking energy: -213.011 Base-Backbone interact. energy: -0.490 local terms energy: -244.186010 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -72.556 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -649.574523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.574523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.574523 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.148 local terms energy: -211.269438 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -47.392 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -561.055095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055095 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.562 local terms energy: -191.128836 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -557.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323003 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.159 local terms energy: -176.429821 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -555.251300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251300 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -151.719 Base-Backbone interact. energy: 1.330 local terms energy: -194.396853 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -349.333505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.333505 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -106.164 Base-Backbone interact. energy: -1.074 local terms energy: -137.204182 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -213.785372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.785372 (E_RNA) where: Base-Base interactions energy: -87.594 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.688 local terms energy: -125.502415 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -819.508321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.508321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.508321 (E_RNA) where: Base-Base interactions energy: -564.898 where: short stacking energy: -252.979 Base-Backbone interact. energy: 2.057 local terms energy: -256.667005 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -761.918155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.918155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.918155 (E_RNA) where: Base-Base interactions energy: -529.738 where: short stacking energy: -217.213 Base-Backbone interact. energy: -0.887 local terms energy: -231.293337 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -722.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.051941 (E_RNA) where: Base-Base interactions energy: -507.161 where: short stacking energy: -217.353 Base-Backbone interact. energy: -0.004 local terms energy: -214.887222 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -52.993 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -726.757370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.757370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.757370 (E_RNA) where: Base-Base interactions energy: -495.508 where: short stacking energy: -214.820 Base-Backbone interact. energy: -1.597 local terms energy: -229.653227 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -71.828 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -649.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.344234 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.791 local terms energy: -211.987549 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -47.388 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -561.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386598 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -156.348 Base-Backbone interact. energy: -1.417 local terms energy: -184.448224 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -501.470168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470168 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -140.301 Base-Backbone interact. energy: 2.170 local terms energy: -182.002557 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -545.783924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783924 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.749 local terms energy: -176.351813 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -358.103528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.103528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.103528 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -97.005 Base-Backbone interact. energy: -1.170 local terms energy: -145.531594 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -7.172 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -199.861136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.861136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.861136 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -54.287 Base-Backbone interact. energy: -0.387 local terms energy: -130.023647 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -817.315870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.315870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.315870 (E_RNA) where: Base-Base interactions energy: -562.019 where: short stacking energy: -258.347 Base-Backbone interact. energy: 0.616 local terms energy: -255.912614 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -763.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.358959 (E_RNA) where: Base-Base interactions energy: -535.152 where: short stacking energy: -212.168 Base-Backbone interact. energy: -2.352 local terms energy: -225.854800 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -736.646413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.646413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.646413 (E_RNA) where: Base-Base interactions energy: -504.753 where: short stacking energy: -225.374 Base-Backbone interact. energy: -0.928 local terms energy: -230.965891 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -721.347871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.347871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.347871 (E_RNA) where: Base-Base interactions energy: -486.897 where: short stacking energy: -211.065 Base-Backbone interact. energy: -0.651 local terms energy: -233.800016 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -64.785 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: 196 Temperature: 1.100000 Total energy: -678.087337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.087337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.087337 (E_RNA) where: Base-Base interactions energy: -449.144 where: short stacking energy: -198.707 Base-Backbone interact. energy: -1.061 local terms energy: -227.882394 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -583.080693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080693 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.905 local terms energy: -199.537612 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -564.424531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424531 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -162.673 Base-Backbone interact. energy: -1.071 local terms energy: -192.735159 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -486.767821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767821 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -135.983 Base-Backbone interact. energy: -1.006 local terms energy: -171.887400 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -26.262 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -387.375597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.375597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375597 (E_RNA) where: Base-Base interactions energy: -230.748 where: short stacking energy: -96.677 Base-Backbone interact. energy: -1.314 local terms energy: -155.313260 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -206.802528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.802528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.802528 (E_RNA) where: Base-Base interactions energy: -70.014 where: short stacking energy: -69.857 Base-Backbone interact. energy: 0.657 local terms energy: -137.445042 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -2.292 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -830.318763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.318763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.318763 (E_RNA) where: Base-Base interactions energy: -559.226 where: short stacking energy: -260.321 Base-Backbone interact. energy: -1.879 local terms energy: -269.213556 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -786.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.561592 (E_RNA) where: Base-Base interactions energy: -531.930 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.051 local terms energy: -254.580367 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -75.870 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: 197 Temperature: 1.000000 Total energy: -753.919241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.919241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.919241 (E_RNA) where: Base-Base interactions energy: -538.670 where: short stacking energy: -214.050 Base-Backbone interact. energy: -1.483 local terms energy: -213.766469 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -52.400 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -713.969310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.969310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.969310 (E_RNA) where: Base-Base interactions energy: -501.870 where: short stacking energy: -212.103 Base-Backbone interact. energy: 0.905 local terms energy: -213.004218 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -29.389 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -686.297353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.297353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.297353 (E_RNA) where: Base-Base interactions energy: -481.586 where: short stacking energy: -208.253 Base-Backbone interact. energy: -1.364 local terms energy: -203.346857 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -53.936 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -565.116434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116434 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.079 local terms energy: -211.214058 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -533.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.464399 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -136.750 Base-Backbone interact. energy: 0.143 local terms energy: -182.504100 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -500.927272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.927272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927272 (E_RNA) where: Base-Base interactions energy: -351.366 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.377 local terms energy: -149.183958 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -367.128426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.128426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.128426 (E_RNA) where: Base-Base interactions energy: -216.469 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.683 local terms energy: -149.976738 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -17.979 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -204.340412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.340412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.340412 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -66.659 Base-Backbone interact. energy: 2.222 local terms energy: -127.888675 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -825.320365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.320365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.320365 (E_RNA) where: Base-Base interactions energy: -560.096 where: short stacking energy: -249.552 Base-Backbone interact. energy: -0.582 local terms energy: -264.642445 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -75.612 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -786.171809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.171809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.171809 (E_RNA) where: Base-Base interactions energy: -547.245 where: short stacking energy: -234.382 Base-Backbone interact. energy: -0.259 local terms energy: -238.667271 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -73.478 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -752.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.679188 (E_RNA) where: Base-Base interactions energy: -517.042 where: short stacking energy: -204.492 Base-Backbone interact. energy: -1.614 local terms energy: -234.023543 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -750.423188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.423188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.423188 (E_RNA) where: Base-Base interactions energy: -511.003 where: short stacking energy: -226.539 Base-Backbone interact. energy: -0.754 local terms energy: -238.665608 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -666.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.750255 (E_RNA) where: Base-Base interactions energy: -463.318 where: short stacking energy: -194.734 Base-Backbone interact. energy: -0.273 local terms energy: -203.159245 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -590.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760682 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -171.769 Base-Backbone interact. energy: 0.187 local terms energy: -207.411472 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -545.461618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461618 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -151.240 Base-Backbone interact. energy: -1.080 local terms energy: -199.182142 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -34.615 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -468.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.759156 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -123.422 Base-Backbone interact. energy: 2.145 local terms energy: -174.858403 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -375.439715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.439715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.439715 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.335 local terms energy: -155.754644 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -25.175 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -296.697727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.697727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697727 (E_RNA) where: Base-Base interactions energy: -162.706 where: short stacking energy: -75.412 Base-Backbone interact. energy: 1.253 local terms energy: -135.244381 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -846.780294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.780294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.780294 (E_RNA) where: Base-Base interactions energy: -580.863 where: short stacking energy: -253.071 Base-Backbone interact. energy: -0.288 local terms energy: -265.629248 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -790.065671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.065671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.065671 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -252.726 Base-Backbone interact. energy: -0.152 local terms energy: -234.523744 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -761.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.886197 (E_RNA) where: Base-Base interactions energy: -522.361 where: short stacking energy: -220.342 Base-Backbone interact. energy: -2.174 local terms energy: -237.350930 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -731.097368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.097368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.097368 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -231.919 Base-Backbone interact. energy: -1.077 local terms energy: -230.548582 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -62.261 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: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -633.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.569469 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.230 local terms energy: -218.645921 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -578.016984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016984 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -172.058 Base-Backbone interact. energy: -1.898 local terms energy: -197.665005 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -41.152 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -541.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184970 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.850 local terms energy: -170.866872 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.616 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.923239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.923239 (E_RNA) where: Base-Base interactions energy: -310.020 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.977 local terms energy: -180.926501 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -28.099 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -369.493976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493976 (E_RNA) where: Base-Base interactions energy: -218.748 where: short stacking energy: -121.826 Base-Backbone interact. energy: 1.922 local terms energy: -152.667695 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -16.871 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -334.218050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.218050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.218050 (E_RNA) where: Base-Base interactions energy: -204.085 where: short stacking energy: -85.103 Base-Backbone interact. energy: -1.915 local terms energy: -128.218015 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -830.846369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.846369 (E_RNA) where: Base-Base interactions energy: -581.481 where: short stacking energy: -247.179 Base-Backbone interact. energy: -2.001 local terms energy: -247.364211 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -770.892822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.892822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.892822 (E_RNA) where: Base-Base interactions energy: -526.041 where: short stacking energy: -216.497 Base-Backbone interact. energy: 0.464 local terms energy: -245.314986 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -745.213577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.213577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.213577 (E_RNA) where: Base-Base interactions energy: -531.078 where: short stacking energy: -221.524 Base-Backbone interact. energy: -0.442 local terms energy: -213.692880 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -52.824 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: 200 Temperature: 1.050000 Total energy: -703.421174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.421174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.421174 (E_RNA) where: Base-Base interactions energy: -483.466 where: short stacking energy: -215.197 Base-Backbone interact. energy: 1.156 local terms energy: -221.110414 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -55.567 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -623.941141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.941141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.941141 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -193.227 Base-Backbone interact. energy: -0.793 local terms energy: -206.729419 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -617.687060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.687060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687060 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.386 local terms energy: -212.950199 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -51.824 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -566.960777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960777 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -161.300 Base-Backbone interact. energy: 0.111 local terms energy: -187.155882 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -478.904995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.904995 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.832 local terms energy: -161.241607 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -369.668886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.668886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.668886 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -110.405 Base-Backbone interact. energy: 2.721 local terms energy: -141.564144 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.987 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -272.845474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.845474 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -97.045 Base-Backbone interact. energy: -1.584 local terms energy: -125.353581 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -821.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.840662 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -238.337 Base-Backbone interact. energy: -1.729 local terms energy: -266.213851 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -65.452 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: 201 Temperature: 0.950000 Total energy: -762.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.349931 (E_RNA) where: Base-Base interactions energy: -537.230 where: short stacking energy: -213.909 Base-Backbone interact. energy: -0.558 local terms energy: -224.562390 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -752.309562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.309562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.309562 (E_RNA) where: Base-Base interactions energy: -515.803 where: short stacking energy: -222.303 Base-Backbone interact. energy: -1.171 local terms energy: -235.335013 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -725.216260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.216260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.216260 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.752 local terms energy: -225.162446 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -36.603 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -631.505032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.505032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.505032 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -184.811 Base-Backbone interact. energy: -0.465 local terms energy: -207.407202 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -619.364176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.364176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.364176 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.093 local terms energy: -210.733290 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -523.006508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006508 (E_RNA) where: Base-Base interactions energy: -344.020 where: short stacking energy: -152.380 Base-Backbone interact. energy: -1.228 local terms energy: -177.758383 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -469.067823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067823 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -135.882 Base-Backbone interact. energy: -1.686 local terms energy: -169.132262 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -27.860 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: 201 Temperature: 1.300000 Total energy: -396.541080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541080 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -107.614 Base-Backbone interact. energy: 4.253 local terms energy: -150.932993 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -274.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.635632 (E_RNA) where: Base-Base interactions energy: -134.390 where: short stacking energy: -71.798 Base-Backbone interact. energy: -1.103 local terms energy: -139.142971 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -830.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.223860 (E_RNA) where: Base-Base interactions energy: -576.908 where: short stacking energy: -257.082 Base-Backbone interact. energy: -0.311 local terms energy: -253.005012 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -73.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -769.891544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.891544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.891544 (E_RNA) where: Base-Base interactions energy: -531.276 where: short stacking energy: -217.970 Base-Backbone interact. energy: 0.479 local terms energy: -239.094615 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -733.419446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.419446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.419446 (E_RNA) where: Base-Base interactions energy: -505.904 where: short stacking energy: -222.561 Base-Backbone interact. energy: -1.174 local terms energy: -226.342143 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -730.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.327268 (E_RNA) where: Base-Base interactions energy: -507.706 where: short stacking energy: -216.558 Base-Backbone interact. energy: 0.025 local terms energy: -222.646745 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -57.492 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -638.913524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.913524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.913524 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -193.153 Base-Backbone interact. energy: 0.342 local terms energy: -200.643026 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -636.537097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.537097 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -177.899 Base-Backbone interact. energy: -2.080 local terms energy: -213.400525 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669529 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -144.068 Base-Backbone interact. energy: -1.051 local terms energy: -175.860427 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -478.018208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018208 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.193 local terms energy: -179.079645 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -374.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.280365 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -113.763 Base-Backbone interact. energy: 0.646 local terms energy: -158.549237 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -21.677 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -310.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.170736 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.314 local terms energy: -157.424983 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: 0.125 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -843.710789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.710789 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -271.871 Base-Backbone interact. energy: 0.156 local terms energy: -260.573239 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -753.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.716758 (E_RNA) where: Base-Base interactions energy: -518.658 where: short stacking energy: -238.120 Base-Backbone interact. energy: -1.505 local terms energy: -233.553392 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -66.037 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -723.825161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.825161 (E_RNA) where: Base-Base interactions energy: -507.020 where: short stacking energy: -211.427 Base-Backbone interact. energy: -0.142 local terms energy: -216.663483 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -47.808 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -667.633911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.633911 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -183.351 Base-Backbone interact. energy: -0.660 local terms energy: -225.868827 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -27.943 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -698.456735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.456735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.456735 (E_RNA) where: Base-Base interactions energy: -483.562 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.525 local terms energy: -214.370422 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -51.717 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -625.163433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.163433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.163433 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.532 local terms energy: -214.827069 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -529.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331578 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -139.185 Base-Backbone interact. energy: 1.993 local terms energy: -202.459173 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -518.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.119345 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -154.114 Base-Backbone interact. energy: -1.634 local terms energy: -191.784395 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -368.727803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.727803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.727803 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -113.437 Base-Backbone interact. energy: 1.281 local terms energy: -159.555484 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -288.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.745120 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -92.647 Base-Backbone interact. energy: 1.481 local terms energy: -135.644780 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -836.996806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.996806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.996806 (E_RNA) where: Base-Base interactions energy: -577.513 where: short stacking energy: -265.963 Base-Backbone interact. energy: -0.310 local terms energy: -259.173965 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -743.994068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.994068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.994068 (E_RNA) where: Base-Base interactions energy: -510.666 where: short stacking energy: -237.453 Base-Backbone interact. energy: -0.301 local terms energy: -233.027392 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -741.050930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.050930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.050930 (E_RNA) where: Base-Base interactions energy: -505.192 where: short stacking energy: -215.214 Base-Backbone interact. energy: -1.047 local terms energy: -234.812700 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -630.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.105801 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.201 local terms energy: -209.157892 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -52.544 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -630.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.269162 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -186.562 Base-Backbone interact. energy: -1.733 local terms energy: -203.123464 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -674.295345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.295345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.295345 (E_RNA) where: Base-Base interactions energy: -468.097 where: short stacking energy: -180.152 Base-Backbone interact. energy: 0.089 local terms energy: -206.286968 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -47.148 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -515.144404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.144404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144404 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.167 local terms energy: -182.543988 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.851 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -459.241736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241736 (E_RNA) where: Base-Base interactions energy: -297.054 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.766 local terms energy: -161.421744 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -400.432115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.432115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432115 (E_RNA) where: Base-Base interactions energy: -238.252 where: short stacking energy: -101.798 Base-Backbone interact. energy: 0.488 local terms energy: -162.667687 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -313.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.791456 (E_RNA) where: Base-Base interactions energy: -156.689 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.700 local terms energy: -156.402463 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -842.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.594116 (E_RNA) where: Base-Base interactions energy: -576.614 where: short stacking energy: -259.043 Base-Backbone interact. energy: -0.918 local terms energy: -265.062130 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -75.448 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: 205 Temperature: 0.950000 Total energy: -762.865453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.865453 (E_RNA) where: Base-Base interactions energy: -537.860 where: short stacking energy: -228.419 Base-Backbone interact. energy: 2.898 local terms energy: -227.903681 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -739.251390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.251390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.251390 (E_RNA) where: Base-Base interactions energy: -506.510 where: short stacking energy: -231.952 Base-Backbone interact. energy: -0.351 local terms energy: -232.390567 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -68.048 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -683.076071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.076071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.076071 (E_RNA) where: Base-Base interactions energy: -453.412 where: short stacking energy: -205.653 Base-Backbone interact. energy: -1.294 local terms energy: -228.370304 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -58.494 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -612.542832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542832 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.716 local terms energy: -206.074038 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -653.285521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.285521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285521 (E_RNA) where: Base-Base interactions energy: -461.500 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.426 local terms energy: -191.358905 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -45.076 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: 205 Temperature: 1.200000 Total energy: -519.569448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569448 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -157.126 Base-Backbone interact. energy: 1.300 local terms energy: -176.821673 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -27.893 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -483.495777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.495777 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -128.212 Base-Backbone interact. energy: -1.272 local terms energy: -186.173242 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -381.044383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044383 (E_RNA) where: Base-Base interactions energy: -220.593 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.167 local terms energy: -160.283623 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -309.147173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147173 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.878 local terms energy: -128.417409 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -825.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.060283 (E_RNA) where: Base-Base interactions energy: -580.570 where: short stacking energy: -262.531 Base-Backbone interact. energy: -0.158 local terms energy: -244.332515 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -75.227 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -759.164507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.164507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.164507 (E_RNA) where: Base-Base interactions energy: -516.675 where: short stacking energy: -225.537 Base-Backbone interact. energy: -2.697 local terms energy: -239.792517 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -57.124 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -754.706333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.706333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.706333 (E_RNA) where: Base-Base interactions energy: -506.314 where: short stacking energy: -237.568 Base-Backbone interact. energy: -1.140 local terms energy: -247.252561 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -691.886521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.886521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.886521 (E_RNA) where: Base-Base interactions energy: -447.652 where: short stacking energy: -202.683 Base-Backbone interact. energy: -1.259 local terms energy: -242.975159 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -697.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.480265 (E_RNA) where: Base-Base interactions energy: -484.193 where: short stacking energy: -202.701 Base-Backbone interact. energy: 0.865 local terms energy: -214.152894 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -20.862 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -582.871668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871668 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.212 local terms energy: -197.538248 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -44.336 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -557.384371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384371 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -167.213 Base-Backbone interact. energy: 0.133 local terms energy: -192.278021 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -460.534819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.534819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534819 (E_RNA) where: Base-Base interactions energy: -283.047 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.309 local terms energy: -177.178754 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -22.193 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: 206 Temperature: 1.300000 Total energy: -444.029931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.029931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.029931 (E_RNA) where: Base-Base interactions energy: -287.447 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.508 local terms energy: -156.074842 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -297.439541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.439541 (E_RNA) where: Base-Base interactions energy: -162.325 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.605 local terms energy: -134.509282 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -9.977 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -814.434085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.434085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.434085 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -262.338 Base-Backbone interact. energy: -0.543 local terms energy: -244.793298 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -73.790 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -742.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.473325 (E_RNA) where: Base-Base interactions energy: -495.766 where: short stacking energy: -231.059 Base-Backbone interact. energy: -1.410 local terms energy: -245.297749 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -728.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.830890 (E_RNA) where: Base-Base interactions energy: -518.729 where: short stacking energy: -210.825 Base-Backbone interact. energy: -1.457 local terms energy: -208.645695 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -52.716 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -677.487169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.487169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.487169 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -197.004 Base-Backbone interact. energy: 2.362 local terms energy: -213.977701 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -665.635278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.635278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.635278 (E_RNA) where: Base-Base interactions energy: -448.593 where: short stacking energy: -205.542 Base-Backbone interact. energy: -1.034 local terms energy: -216.008743 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.520757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520757 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.927 local terms energy: -191.850369 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -555.035301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.035301 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.927 local terms energy: -197.564329 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -31.739 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -441.589305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.589305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589305 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.865 local terms energy: -175.744664 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -453.591520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.591520 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -126.714 Base-Backbone interact. energy: 0.568 local terms energy: -169.735466 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -276.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836397 (E_RNA) where: Base-Base interactions energy: -135.180 where: short stacking energy: -85.874 Base-Backbone interact. energy: 2.441 local terms energy: -144.097314 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -823.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.746078 (E_RNA) where: Base-Base interactions energy: -575.286 where: short stacking energy: -256.813 Base-Backbone interact. energy: -1.077 local terms energy: -247.382647 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -70.853 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -744.865908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.865908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.865908 (E_RNA) where: Base-Base interactions energy: -504.732 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.855 local terms energy: -239.279341 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -736.560459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.560459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.560459 (E_RNA) where: Base-Base interactions energy: -508.747 where: short stacking energy: -203.453 Base-Backbone interact. energy: -0.263 local terms energy: -227.549736 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -689.180963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.180963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.180963 (E_RNA) where: Base-Base interactions energy: -463.744 where: short stacking energy: -201.928 Base-Backbone interact. energy: -1.461 local terms energy: -223.976085 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -677.691579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.691579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.691579 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -217.574 Base-Backbone interact. energy: -0.508 local terms energy: -224.668505 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -600.005020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005020 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -181.835 Base-Backbone interact. energy: -0.449 local terms energy: -207.455201 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -49.604 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -568.147334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147334 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.778 local terms energy: -203.288574 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -34.349 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -448.264632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.264632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.264632 (E_RNA) where: Base-Base interactions energy: -284.088 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.739 local terms energy: -163.437289 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -435.198962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.198962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.198962 (E_RNA) where: Base-Base interactions energy: -281.218 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.721 local terms energy: -153.260177 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -291.175496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.175496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.175496 (E_RNA) where: Base-Base interactions energy: -151.290 where: short stacking energy: -93.692 Base-Backbone interact. energy: 2.104 local terms energy: -141.990428 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -831.883778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.883778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.883778 (E_RNA) where: Base-Base interactions energy: -568.848 where: short stacking energy: -245.864 Base-Backbone interact. energy: -1.030 local terms energy: -262.005883 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -754.906850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.906850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.906850 (E_RNA) where: Base-Base interactions energy: -524.620 where: short stacking energy: -217.987 Base-Backbone interact. energy: -1.502 local terms energy: -228.784631 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -55.696 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: 209 Temperature: 1.000000 Total energy: -734.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449202 (E_RNA) where: Base-Base interactions energy: -491.225 where: short stacking energy: -238.923 Base-Backbone interact. energy: -1.049 local terms energy: -242.174984 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -664.677885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.677885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.677885 (E_RNA) where: Base-Base interactions energy: -460.856 where: short stacking energy: -204.519 Base-Backbone interact. energy: 0.741 local terms energy: -204.562337 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -694.210364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.210364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.210364 (E_RNA) where: Base-Base interactions energy: -461.226 where: short stacking energy: -210.102 Base-Backbone interact. energy: -0.274 local terms energy: -232.709577 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -62.256 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -545.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807153 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -171.621 Base-Backbone interact. energy: 1.582 local terms energy: -176.797330 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -35.397 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: 209 Temperature: 1.200000 Total energy: -517.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726404 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -160.733 Base-Backbone interact. energy: -1.672 local terms energy: -172.483812 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -27.341 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -451.962727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.962727 (E_RNA) where: Base-Base interactions energy: -291.283 where: short stacking energy: -159.648 Base-Backbone interact. energy: 0.516 local terms energy: -161.195278 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -25.713 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: 209 Temperature: 1.300000 Total energy: -448.099288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.099288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.099288 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.869 local terms energy: -147.297627 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -26.343 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -294.894940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.894940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.894940 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.510 local terms energy: -136.975257 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -827.035652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.035652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.035652 (E_RNA) where: Base-Base interactions energy: -569.243 where: short stacking energy: -246.747 Base-Backbone interact. energy: -1.051 local terms energy: -256.741325 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -759.738129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.738129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.738129 (E_RNA) where: Base-Base interactions energy: -528.744 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.412 local terms energy: -230.582668 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.459 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -723.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.390419 (E_RNA) where: Base-Base interactions energy: -487.881 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.719 local terms energy: -234.790364 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -701.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.938195 (E_RNA) where: Base-Base interactions energy: -490.972 where: short stacking energy: -206.872 Base-Backbone interact. energy: -0.758 local terms energy: -210.208754 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -49.686 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -651.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.180277 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -180.819 Base-Backbone interact. energy: 0.609 local terms energy: -217.084359 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538303 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -154.545 Base-Backbone interact. energy: 1.053 local terms energy: -205.552675 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -481.869966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869966 (E_RNA) where: Base-Base interactions energy: -307.393 where: short stacking energy: -142.737 Base-Backbone interact. energy: 3.311 local terms energy: -177.788318 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -28.048 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: 210 Temperature: 1.250000 Total energy: -403.066822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066822 (E_RNA) where: Base-Base interactions energy: -241.045 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.087 local terms energy: -161.934848 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -18.319 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -451.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708039 (E_RNA) where: Base-Base interactions energy: -309.629 where: short stacking energy: -134.066 Base-Backbone interact. energy: 2.649 local terms energy: -144.727851 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -1.405 tors. eta vs tors. theta energy: -19.403 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -302.556712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.556712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.556712 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -99.155 Base-Backbone interact. energy: 0.190 local terms energy: -142.036866 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -835.014402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.014402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.014402 (E_RNA) where: Base-Base interactions energy: -574.477 where: short stacking energy: -261.241 Base-Backbone interact. energy: -0.259 local terms energy: -260.278707 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -78.173 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: 211 Temperature: 0.950000 Total energy: -738.209055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.209055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.209055 (E_RNA) where: Base-Base interactions energy: -504.100 where: short stacking energy: -232.322 Base-Backbone interact. energy: -0.211 local terms energy: -233.898291 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -36.992 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -740.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.739332 (E_RNA) where: Base-Base interactions energy: -513.152 where: short stacking energy: -207.013 Base-Backbone interact. energy: -1.447 local terms energy: -226.140063 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -710.133435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.133435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.133435 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -205.315 Base-Backbone interact. energy: -1.146 local terms energy: -226.974189 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -55.720 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -643.134174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.134174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.134174 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -197.459 Base-Backbone interact. energy: 5.519 local terms energy: -213.661190 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -51.208 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -586.127290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127290 (E_RNA) where: Base-Base interactions energy: -393.294 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.906 local terms energy: -191.926991 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -489.611657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611657 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.935 local terms energy: -166.227116 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -454.957685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.957685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957685 (E_RNA) where: Base-Base interactions energy: -294.892 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.726 local terms energy: -159.339274 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -388.212769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212769 (E_RNA) where: Base-Base interactions energy: -219.319 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.326 local terms energy: -168.567087 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -19.887 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -296.798298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.798298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.798298 (E_RNA) where: Base-Base interactions energy: -145.287 where: short stacking energy: -87.527 Base-Backbone interact. energy: -2.750 local terms energy: -148.761573 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -846.200369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.200369 (E_RNA) where: Base-Base interactions energy: -575.755 where: short stacking energy: -261.137 Base-Backbone interact. energy: -0.003 local terms energy: -270.442304 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -753.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.485432 (E_RNA) where: Base-Base interactions energy: -501.957 where: short stacking energy: -223.847 Base-Backbone interact. energy: -1.114 local terms energy: -250.414655 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -67.520 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: 212 Temperature: 1.000000 Total energy: -743.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.590275 (E_RNA) where: Base-Base interactions energy: -510.881 where: short stacking energy: -212.187 Base-Backbone interact. energy: 0.591 local terms energy: -233.299939 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -56.090 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: 212 Temperature: 1.050000 Total energy: -708.131116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.131116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.131116 (E_RNA) where: Base-Base interactions energy: -496.376 where: short stacking energy: -209.373 Base-Backbone interact. energy: -1.351 local terms energy: -210.404073 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -636.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.433995 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -196.724 Base-Backbone interact. energy: 0.673 local terms energy: -214.251119 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -52.029 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190230 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.721 local terms energy: -193.503314 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -461.270593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270593 (E_RNA) where: Base-Base interactions energy: -288.441 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.018 local terms energy: -172.811484 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -513.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524203 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -152.559 Base-Backbone interact. energy: 1.550 local terms energy: -176.206068 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -384.933034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933034 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -113.088 Base-Backbone interact. energy: 4.138 local terms energy: -164.561042 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -266.101469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.101469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.101469 (E_RNA) where: Base-Base interactions energy: -138.710 where: short stacking energy: -81.650 Base-Backbone interact. energy: -0.071 local terms energy: -127.320176 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -845.074988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.074988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.074988 (E_RNA) where: Base-Base interactions energy: -584.001 where: short stacking energy: -261.345 Base-Backbone interact. energy: -0.261 local terms energy: -260.812796 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -754.168312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.168312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.168312 (E_RNA) where: Base-Base interactions energy: -513.013 where: short stacking energy: -207.378 Base-Backbone interact. energy: -1.116 local terms energy: -240.039998 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -756.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.683383 (E_RNA) where: Base-Base interactions energy: -521.606 where: short stacking energy: -233.840 Base-Backbone interact. energy: -0.066 local terms energy: -235.011996 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -695.112047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.112047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.112047 (E_RNA) where: Base-Base interactions energy: -469.621 where: short stacking energy: -215.049 Base-Backbone interact. energy: -1.783 local terms energy: -223.708622 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -57.148 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -637.905587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.905587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.905587 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -191.763 Base-Backbone interact. energy: 0.062 local terms energy: -206.344311 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -48.020 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -584.099687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099687 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.426 local terms energy: -197.074582 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -494.503743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.503743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503743 (E_RNA) where: Base-Base interactions energy: -316.413 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.589 local terms energy: -178.679021 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -533.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577398 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -162.470 Base-Backbone interact. energy: 0.003 local terms energy: -187.811905 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -29.210 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -361.333410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.333410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.333410 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -102.431 Base-Backbone interact. energy: 0.706 local terms energy: -159.929691 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -205.866498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.866498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.866498 (E_RNA) where: Base-Base interactions energy: -66.164 where: short stacking energy: -53.073 Base-Backbone interact. energy: -2.139 local terms energy: -137.563656 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -846.522192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.522192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.522192 (E_RNA) where: Base-Base interactions energy: -579.706 where: short stacking energy: -268.137 Base-Backbone interact. energy: 0.526 local terms energy: -267.342971 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -771.430353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.430353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.430353 (E_RNA) where: Base-Base interactions energy: -540.420 where: short stacking energy: -226.326 Base-Backbone interact. energy: -0.880 local terms energy: -230.130121 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -33.141 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -766.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.986405 (E_RNA) where: Base-Base interactions energy: -522.728 where: short stacking energy: -244.537 Base-Backbone interact. energy: -0.260 local terms energy: -243.998368 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -65.689 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -670.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.012802 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -201.875 Base-Backbone interact. energy: -2.094 local terms energy: -213.475851 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -58.352 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -659.418947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.418947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.418947 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.772 local terms energy: -229.664159 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -604.287067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287067 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -186.097 Base-Backbone interact. energy: -0.770 local terms energy: -198.073717 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -50.353 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -517.442699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442699 (E_RNA) where: Base-Base interactions energy: -323.278 where: short stacking energy: -149.644 Base-Backbone interact. energy: -1.064 local terms energy: -193.100901 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -32.666 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -518.973423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973423 (E_RNA) where: Base-Base interactions energy: -342.687 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.288 local terms energy: -175.999285 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -308.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.736237 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -79.629 Base-Backbone interact. energy: 0.152 local terms energy: -144.691482 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -224.411165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411165 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.136 local terms energy: -123.015581 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -836.516830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.516830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.516830 (E_RNA) where: Base-Base interactions energy: -579.901 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.179 local terms energy: -256.437298 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -78.380 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: 215 Temperature: 0.950000 Total energy: -776.965249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.965249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.965249 (E_RNA) where: Base-Base interactions energy: -525.373 where: short stacking energy: -240.278 Base-Backbone interact. energy: -0.338 local terms energy: -251.254261 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -69.663 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -730.144242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.144242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.144242 (E_RNA) where: Base-Base interactions energy: -520.620 where: short stacking energy: -228.022 Base-Backbone interact. energy: 1.984 local terms energy: -211.508309 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -27.163 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -679.938972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.938972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.938972 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -195.317 Base-Backbone interact. energy: -0.092 local terms energy: -227.784409 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -30.340 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -651.520336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.520336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.520336 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -203.444 Base-Backbone interact. energy: -0.298 local terms energy: -215.942046 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -617.279248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.279248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279248 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.641 local terms energy: -195.655669 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -43.090 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -485.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867942 (E_RNA) where: Base-Base interactions energy: -305.864 where: short stacking energy: -144.373 Base-Backbone interact. energy: 0.260 local terms energy: -180.264778 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -33.079 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -502.413517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.413517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413517 (E_RNA) where: Base-Base interactions energy: -340.818 where: short stacking energy: -135.179 Base-Backbone interact. energy: -2.341 local terms energy: -159.254843 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -312.822716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.822716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.822716 (E_RNA) where: Base-Base interactions energy: -173.768 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.207 local terms energy: -138.847475 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -226.382595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.382595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.382595 (E_RNA) where: Base-Base interactions energy: -76.683 where: short stacking energy: -57.848 Base-Backbone interact. energy: 0.683 local terms energy: -150.382349 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -829.673765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.673765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.673765 (E_RNA) where: Base-Base interactions energy: -573.211 where: short stacking energy: -251.591 Base-Backbone interact. energy: -0.048 local terms energy: -256.414535 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -72.573 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -757.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.623689 (E_RNA) where: Base-Base interactions energy: -521.342 where: short stacking energy: -238.514 Base-Backbone interact. energy: -0.004 local terms energy: -236.278117 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -726.126899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.126899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126899 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -203.325 Base-Backbone interact. energy: -3.706 local terms energy: -221.525677 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -59.182 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: 216 Temperature: 1.050000 Total energy: -692.414686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.414686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.414686 (E_RNA) where: Base-Base interactions energy: -461.347 where: short stacking energy: -213.324 Base-Backbone interact. energy: 1.243 local terms energy: -232.310111 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -645.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.966390 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -206.287 Base-Backbone interact. energy: 0.813 local terms energy: -212.082971 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -575.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711927 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -171.560 Base-Backbone interact. energy: 0.447 local terms energy: -204.389687 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.321425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321425 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.510 local terms energy: -189.440570 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -485.636205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636205 (E_RNA) where: Base-Base interactions energy: -310.980 where: short stacking energy: -132.632 Base-Backbone interact. energy: 0.271 local terms energy: -174.927115 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.185 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -337.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.171863 (E_RNA) where: Base-Base interactions energy: -194.446 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.864 local terms energy: -141.861670 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -207.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.861444 (E_RNA) where: Base-Base interactions energy: -79.057 where: short stacking energy: -74.293 Base-Backbone interact. energy: 2.908 local terms energy: -131.713040 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -833.048969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.048969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.048969 (E_RNA) where: Base-Base interactions energy: -570.753 where: short stacking energy: -251.359 Base-Backbone interact. energy: -0.207 local terms energy: -262.088589 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -750.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.189771 (E_RNA) where: Base-Base interactions energy: -520.865 where: short stacking energy: -220.589 Base-Backbone interact. energy: -0.695 local terms energy: -228.629087 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -738.293928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.293928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.293928 (E_RNA) where: Base-Base interactions energy: -503.398 where: short stacking energy: -198.685 Base-Backbone interact. energy: -1.488 local terms energy: -233.408004 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -699.169011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.169011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.169011 (E_RNA) where: Base-Base interactions energy: -481.700 where: short stacking energy: -216.380 Base-Backbone interact. energy: 0.256 local terms energy: -217.724261 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -53.203 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -653.385092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.385092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.385092 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -202.905 Base-Backbone interact. energy: -0.460 local terms energy: -215.959967 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -18.587 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -632.285257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.285257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285257 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -181.128 Base-Backbone interact. energy: 1.049 local terms energy: -226.086764 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -33.282 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -541.217847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217847 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -165.869 Base-Backbone interact. energy: 0.545 local terms energy: -180.588322 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -473.371837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.371837 (E_RNA) where: Base-Base interactions energy: -310.409 where: short stacking energy: -128.835 Base-Backbone interact. energy: -1.210 local terms energy: -161.753040 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -307.819695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.819695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.819695 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -81.516 Base-Backbone interact. energy: 2.457 local terms energy: -137.457718 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -1.169 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -199.648590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.648590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648590 (E_RNA) where: Base-Base interactions energy: -88.522 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.979 local terms energy: -110.147517 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -838.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.178635 (E_RNA) where: Base-Base interactions energy: -581.123 where: short stacking energy: -264.482 Base-Backbone interact. energy: -0.374 local terms energy: -256.681480 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -80.622 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -724.886927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.886927 (E_RNA) where: Base-Base interactions energy: -490.223 where: short stacking energy: -224.858 Base-Backbone interact. energy: 0.491 local terms energy: -235.154301 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -740.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.090588 (E_RNA) where: Base-Base interactions energy: -521.368 where: short stacking energy: -217.618 Base-Backbone interact. energy: -0.609 local terms energy: -218.114150 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -58.363 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -697.245766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.245766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245766 (E_RNA) where: Base-Base interactions energy: -482.780 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.303 local terms energy: -214.163084 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -56.807 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -649.314945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.314945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.314945 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -201.540 Base-Backbone interact. energy: 0.325 local terms energy: -197.694917 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.452 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -599.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188931 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.581 local terms energy: -199.370537 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -50.209 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -482.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286854 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -134.962 Base-Backbone interact. energy: -1.796 local terms energy: -167.119166 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -490.233719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.233719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.233719 (E_RNA) where: Base-Base interactions energy: -321.751 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.970 local terms energy: -167.513227 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -362.462101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.462101 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -118.480 Base-Backbone interact. energy: 1.596 local terms energy: -152.079800 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -17.421 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: 218 Temperature: 1.350000 Total energy: -196.746720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.746720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.746720 (E_RNA) where: Base-Base interactions energy: -78.781 where: short stacking energy: -64.276 Base-Backbone interact. energy: -1.285 local terms energy: -116.681447 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -840.311015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.311015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.311015 (E_RNA) where: Base-Base interactions energy: -578.326 where: short stacking energy: -259.241 Base-Backbone interact. energy: -1.277 local terms energy: -260.707569 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -79.870 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -765.453028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.453028 (E_RNA) where: Base-Base interactions energy: -530.037 where: short stacking energy: -219.424 Base-Backbone interact. energy: -1.414 local terms energy: -234.002804 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -729.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.377191 (E_RNA) where: Base-Base interactions energy: -499.478 where: short stacking energy: -219.384 Base-Backbone interact. energy: -0.520 local terms energy: -229.379854 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -683.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.270136 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -208.253 Base-Backbone interact. energy: -0.674 local terms energy: -212.760671 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -689.212619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.212619 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -208.941 Base-Backbone interact. energy: 0.089 local terms energy: -220.994267 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -57.879 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -603.454783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454783 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.252 local terms energy: -201.093578 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -497.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368733 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.895 local terms energy: -181.314811 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -498.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073177 (E_RNA) where: Base-Base interactions energy: -331.694 where: short stacking energy: -143.981 Base-Backbone interact. energy: -1.719 local terms energy: -164.660480 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -336.304597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.304597 (E_RNA) where: Base-Base interactions energy: -200.367 where: short stacking energy: -97.701 Base-Backbone interact. energy: -1.309 local terms energy: -134.629122 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -207.963124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.963124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.963124 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -56.125 Base-Backbone interact. energy: 0.758 local terms energy: -129.737423 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: 13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -829.248663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.248663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.248663 (E_RNA) where: Base-Base interactions energy: -563.171 where: short stacking energy: -256.810 Base-Backbone interact. energy: -0.837 local terms energy: -265.240648 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -74.989 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -762.603625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.603625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.603625 (E_RNA) where: Base-Base interactions energy: -522.548 where: short stacking energy: -212.023 Base-Backbone interact. energy: -1.310 local terms energy: -238.745471 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -34.737 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -724.866356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.866356 (E_RNA) where: Base-Base interactions energy: -482.594 where: short stacking energy: -216.294 Base-Backbone interact. energy: 0.007 local terms energy: -242.278975 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -681.056599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.056599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.056599 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -208.879 Base-Backbone interact. energy: -0.382 local terms energy: -235.708814 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -62.961 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: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -681.134990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.134990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.134990 (E_RNA) where: Base-Base interactions energy: -464.998 where: short stacking energy: -202.123 Base-Backbone interact. energy: -0.553 local terms energy: -215.583658 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -634.833178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.833178 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -177.620 Base-Backbone interact. energy: 0.511 local terms energy: -210.181850 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -516.435847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435847 (E_RNA) where: Base-Base interactions energy: -340.127 where: short stacking energy: -156.231 Base-Backbone interact. energy: 3.083 local terms energy: -179.391600 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -34.121 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: 220 Temperature: 1.250000 Total energy: -500.576293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576293 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.329 local terms energy: -173.637593 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -18.143 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -350.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681046 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -106.422 Base-Backbone interact. energy: -0.945 local terms energy: -138.073186 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -217.334453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.334453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334453 (E_RNA) where: Base-Base interactions energy: -95.746 where: short stacking energy: -73.391 Base-Backbone interact. energy: 5.068 local terms energy: -126.656974 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -823.521141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.521141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.521141 (E_RNA) where: Base-Base interactions energy: -570.740 where: short stacking energy: -240.776 Base-Backbone interact. energy: -1.084 local terms energy: -251.696571 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -67.578 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -770.949588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.949588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.949588 (E_RNA) where: Base-Base interactions energy: -530.275 where: short stacking energy: -219.914 Base-Backbone interact. energy: -1.218 local terms energy: -239.456232 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -39.405 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -728.295093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.295093 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -221.323 Base-Backbone interact. energy: -0.685 local terms energy: -230.207596 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -693.104852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.104852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.104852 (E_RNA) where: Base-Base interactions energy: -466.223 where: short stacking energy: -215.829 Base-Backbone interact. energy: -0.708 local terms energy: -226.174249 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -662.432102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.432102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.432102 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -201.124 Base-Backbone interact. energy: -0.760 local terms energy: -219.142559 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -33.708 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -620.199489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.199489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.199489 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -179.738 Base-Backbone interact. energy: -1.488 local terms energy: -209.509967 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -489.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.548986 (E_RNA) where: Base-Base interactions energy: -314.774 where: short stacking energy: -152.897 Base-Backbone interact. energy: -1.901 local terms energy: -172.874156 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -505.532034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532034 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.411 local terms energy: -181.419688 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -336.499068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.499068 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -93.441 Base-Backbone interact. energy: 4.475 local terms energy: -161.166024 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -255.442077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.442077 (E_RNA) where: Base-Base interactions energy: -119.519 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.321 local terms energy: -135.602212 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -33.520 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -818.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.667443 (E_RNA) where: Base-Base interactions energy: -571.486 where: short stacking energy: -238.259 Base-Backbone interact. energy: 2.169 local terms energy: -249.351283 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -64.846 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -750.510735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.510735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.510735 (E_RNA) where: Base-Base interactions energy: -509.096 where: short stacking energy: -212.920 Base-Backbone interact. energy: -1.781 local terms energy: -239.633449 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -32.115 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -706.358790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.358790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.358790 (E_RNA) where: Base-Base interactions energy: -477.578 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.000 local terms energy: -227.781375 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -698.409195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.409195 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -194.215 Base-Backbone interact. energy: -0.128 local terms energy: -229.801784 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -657.105552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.105552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.105552 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -201.556 Base-Backbone interact. energy: -2.656 local terms energy: -210.752926 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -600.239232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.239232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239232 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.260 local terms energy: -196.730516 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -507.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989278 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -153.886 Base-Backbone interact. energy: -1.603 local terms energy: -182.401849 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -558.384991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384991 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -161.029 Base-Backbone interact. energy: 0.417 local terms energy: -196.101969 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.530 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: 222 Temperature: 1.300000 Total energy: -318.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.791832 (E_RNA) where: Base-Base interactions energy: -192.747 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.828 local terms energy: -125.217786 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -233.833519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.833519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.833519 (E_RNA) where: Base-Base interactions energy: -99.889 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.775 local terms energy: -133.169831 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -822.974739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.974739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.974739 (E_RNA) where: Base-Base interactions energy: -571.712 where: short stacking energy: -233.789 Base-Backbone interact. energy: -0.768 local terms energy: -250.494144 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -735.674363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.674363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.674363 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -222.462 Base-Backbone interact. energy: -0.612 local terms energy: -224.517353 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -62.524 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -748.027652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.027652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.027652 (E_RNA) where: Base-Base interactions energy: -524.732 where: short stacking energy: -210.930 Base-Backbone interact. energy: -0.756 local terms energy: -222.539200 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -57.996 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -675.521755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.521755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.521755 (E_RNA) where: Base-Base interactions energy: -464.401 where: short stacking energy: -214.261 Base-Backbone interact. energy: -0.648 local terms energy: -210.473429 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -24.712 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -651.973835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.973835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.973835 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.526 local terms energy: -225.764410 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -58.790 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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -635.698428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.698428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.698428 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -178.549 Base-Backbone interact. energy: 1.374 local terms energy: -204.127870 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -505.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668677 (E_RNA) where: Base-Base interactions energy: -304.961 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.313 local terms energy: -200.394686 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -546.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963421 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -157.289 Base-Backbone interact. energy: 0.272 local terms energy: -180.351576 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -372.166855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166855 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -98.807 Base-Backbone interact. energy: 2.845 local terms energy: -158.496052 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -214.002351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002351 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.504 local terms energy: -128.390789 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -826.152066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.152066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.152066 (E_RNA) where: Base-Base interactions energy: -568.809 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.795 local terms energy: -256.548062 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -748.643533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.643533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.643533 (E_RNA) where: Base-Base interactions energy: -504.655 where: short stacking energy: -233.873 Base-Backbone interact. energy: -1.775 local terms energy: -242.213393 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -72.550 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -720.617712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.617712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.617712 (E_RNA) where: Base-Base interactions energy: -507.790 where: short stacking energy: -201.534 Base-Backbone interact. energy: 0.375 local terms energy: -213.202862 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -709.537116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.537116 (E_RNA) where: Base-Base interactions energy: -480.963 where: short stacking energy: -211.109 Base-Backbone interact. energy: -0.991 local terms energy: -227.583693 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -672.893188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.893188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.893188 (E_RNA) where: Base-Base interactions energy: -451.837 where: short stacking energy: -204.411 Base-Backbone interact. energy: -0.493 local terms energy: -220.562872 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -629.817166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.817166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.817166 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -188.314 Base-Backbone interact. energy: -1.159 local terms energy: -194.376364 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -586.407468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407468 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -170.129 Base-Backbone interact. energy: 0.199 local terms energy: -176.640148 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -472.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.353049 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -151.128 Base-Backbone interact. energy: -1.685 local terms energy: -171.917395 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -36.564 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -359.930449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.930449 (E_RNA) where: Base-Base interactions energy: -213.660 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.186 local terms energy: -146.083975 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -231.196008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.196008 (E_RNA) where: Base-Base interactions energy: -87.677 where: short stacking energy: -51.911 Base-Backbone interact. energy: 0.125 local terms energy: -143.644329 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -13.738 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -826.322377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.322377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.322377 (E_RNA) where: Base-Base interactions energy: -564.111 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.046 local terms energy: -262.165270 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -73.794 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -750.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.299700 (E_RNA) where: Base-Base interactions energy: -510.890 where: short stacking energy: -220.784 Base-Backbone interact. energy: -0.404 local terms energy: -239.005719 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -740.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.404389 (E_RNA) where: Base-Base interactions energy: -515.245 where: short stacking energy: -216.146 Base-Backbone interact. energy: 0.101 local terms energy: -225.260594 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -717.327186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.327186 (E_RNA) where: Base-Base interactions energy: -478.352 where: short stacking energy: -236.075 Base-Backbone interact. energy: 0.017 local terms energy: -238.992252 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -696.800541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.800541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.800541 (E_RNA) where: Base-Base interactions energy: -468.395 where: short stacking energy: -206.877 Base-Backbone interact. energy: 0.604 local terms energy: -229.009431 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -635.866103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.866103 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -182.048 Base-Backbone interact. energy: -1.219 local terms energy: -224.651943 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -572.671793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671793 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -172.227 Base-Backbone interact. energy: 0.246 local terms energy: -185.578592 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -46.988 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -416.959085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.959085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959085 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -123.505 Base-Backbone interact. energy: 1.242 local terms energy: -166.163092 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -306.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.365341 (E_RNA) where: Base-Base interactions energy: -169.197 where: short stacking energy: -89.677 Base-Backbone interact. energy: 1.636 local terms energy: -138.804555 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -24.000 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -229.106813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.106813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106813 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -69.320 Base-Backbone interact. energy: 0.400 local terms energy: -129.039613 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -4.596 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -832.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.923865 (E_RNA) where: Base-Base interactions energy: -578.976 where: short stacking energy: -250.907 Base-Backbone interact. energy: -0.520 local terms energy: -253.427562 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -70.572 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -763.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581858 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -231.043 Base-Backbone interact. energy: 0.926 local terms energy: -232.796303 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -62.300 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: 226 Temperature: 1.000000 Total energy: -742.453394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.453394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.453394 (E_RNA) where: Base-Base interactions energy: -523.757 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.846 local terms energy: -217.850458 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -690.001122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.001122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.001122 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -193.393 Base-Backbone interact. energy: -1.440 local terms energy: -242.536256 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -59.507 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -697.655957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.655957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.655957 (E_RNA) where: Base-Base interactions energy: -497.345 where: short stacking energy: -206.196 Base-Backbone interact. energy: -1.629 local terms energy: -198.681752 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -56.878 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -637.366355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.366355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.366355 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -193.580 Base-Backbone interact. energy: -0.576 local terms energy: -209.771416 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -570.764699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764699 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -158.598 Base-Backbone interact. energy: 1.236 local terms energy: -193.331502 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -464.336271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336271 (E_RNA) where: Base-Base interactions energy: -295.430 where: short stacking energy: -127.790 Base-Backbone interact. energy: 1.048 local terms energy: -169.953563 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -228.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153624 (E_RNA) where: Base-Base interactions energy: -98.060 where: short stacking energy: -74.043 Base-Backbone interact. energy: 0.719 local terms energy: -130.812346 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: 12.343 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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -331.361974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361974 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.416 local terms energy: -140.296660 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -800.173895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.173895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.173895 (E_RNA) where: Base-Base interactions energy: -551.706 where: short stacking energy: -234.027 Base-Backbone interact. energy: -1.232 local terms energy: -247.236619 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -770.737841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.737841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.737841 (E_RNA) where: Base-Base interactions energy: -513.895 where: short stacking energy: -241.255 Base-Backbone interact. energy: -1.095 local terms energy: -255.748460 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -72.109 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: 227 Temperature: 1.000000 Total energy: -739.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.271790 (E_RNA) where: Base-Base interactions energy: -517.809 where: short stacking energy: -216.541 Base-Backbone interact. energy: 1.788 local terms energy: -223.250933 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -53.953 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -681.863829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.863829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.863829 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -223.145 Base-Backbone interact. energy: -0.319 local terms energy: -208.887469 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -63.148 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -688.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.295511 (E_RNA) where: Base-Base interactions energy: -495.500 where: short stacking energy: -225.194 Base-Backbone interact. energy: -1.051 local terms energy: -191.744527 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -633.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.156387 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -185.163 Base-Backbone interact. energy: -0.476 local terms energy: -198.594263 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -575.258941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258941 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.779 local terms energy: -190.308214 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -47.108 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -482.504678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.504678 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.492 local terms energy: -183.807390 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -269.253209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.253209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253209 (E_RNA) where: Base-Base interactions energy: -116.464 where: short stacking energy: -81.678 Base-Backbone interact. energy: -1.424 local terms energy: -151.365438 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -306.455359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.455359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.455359 (E_RNA) where: Base-Base interactions energy: -162.906 where: short stacking energy: -85.977 Base-Backbone interact. energy: 1.488 local terms energy: -145.037496 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -788.634536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.634536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.634536 (E_RNA) where: Base-Base interactions energy: -544.673 where: short stacking energy: -250.374 Base-Backbone interact. energy: -0.503 local terms energy: -243.458577 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -68.211 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -807.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.276692 (E_RNA) where: Base-Base interactions energy: -552.568 where: short stacking energy: -244.860 Base-Backbone interact. energy: -1.892 local terms energy: -252.816589 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -686.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.094370 (E_RNA) where: Base-Base interactions energy: -455.240 where: short stacking energy: -208.942 Base-Backbone interact. energy: -0.177 local terms energy: -230.677711 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -31.689 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -738.351471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.351471 (E_RNA) where: Base-Base interactions energy: -509.111 where: short stacking energy: -213.245 Base-Backbone interact. energy: -2.534 local terms energy: -226.706559 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -64.511 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -689.413003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.413003 (E_RNA) where: Base-Base interactions energy: -468.553 where: short stacking energy: -196.352 Base-Backbone interact. energy: -0.186 local terms energy: -220.673564 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -57.382 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -625.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170146 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -171.585 Base-Backbone interact. energy: 1.528 local terms energy: -207.709304 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -569.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005881 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.495 local terms energy: -180.300626 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -483.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.871746 (E_RNA) where: Base-Base interactions energy: -305.183 where: short stacking energy: -134.673 Base-Backbone interact. energy: -1.560 local terms energy: -177.128499 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -32.547 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: 228 Temperature: 1.300000 Total energy: -389.305829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.305829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.305829 (E_RNA) where: Base-Base interactions energy: -227.647 where: short stacking energy: -113.002 Base-Backbone interact. energy: 2.503 local terms energy: -164.161759 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -248.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.023067 (E_RNA) where: Base-Base interactions energy: -111.477 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.546 local terms energy: -135.999695 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -779.915186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.915186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.915186 (E_RNA) where: Base-Base interactions energy: -534.135 where: short stacking energy: -232.110 Base-Backbone interact. energy: -0.523 local terms energy: -245.257213 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -69.522 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -791.763932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.763932 (E_RNA) where: Base-Base interactions energy: -550.010 where: short stacking energy: -251.852 Base-Backbone interact. energy: -0.318 local terms energy: -241.436027 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -68.929 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: 229 Temperature: 1.000000 Total energy: -710.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.573415 (E_RNA) where: Base-Base interactions energy: -487.543 where: short stacking energy: -212.693 Base-Backbone interact. energy: -0.575 local terms energy: -222.454739 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -60.130 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -734.373938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.373938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.373938 (E_RNA) where: Base-Base interactions energy: -513.948 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.324 local terms energy: -219.101999 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -680.701606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.701606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.701606 (E_RNA) where: Base-Base interactions energy: -465.359 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.612 local terms energy: -214.731485 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -649.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.275625 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -187.925 Base-Backbone interact. energy: -0.315 local terms energy: -208.927172 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -577.328059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328059 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -180.841 Base-Backbone interact. energy: -1.074 local terms energy: -185.453427 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -500.526006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.526006 (E_RNA) where: Base-Base interactions energy: -322.367 where: short stacking energy: -154.037 Base-Backbone interact. energy: 0.802 local terms energy: -178.960526 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -34.373 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -390.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.407589 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.452 local terms energy: -146.682606 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -291.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.119930 (E_RNA) where: Base-Base interactions energy: -143.122 where: short stacking energy: -73.021 Base-Backbone interact. energy: 4.809 local terms energy: -152.806457 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -820.521548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.521548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.521548 (E_RNA) where: Base-Base interactions energy: -571.223 where: short stacking energy: -247.214 Base-Backbone interact. energy: -0.686 local terms energy: -248.611836 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -755.407391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.407391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.407391 (E_RNA) where: Base-Base interactions energy: -514.538 where: short stacking energy: -227.771 Base-Backbone interact. energy: -0.729 local terms energy: -240.140329 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -742.668685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.668685 (E_RNA) where: Base-Base interactions energy: -518.880 where: short stacking energy: -211.080 Base-Backbone interact. energy: -2.940 local terms energy: -220.849485 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -56.560 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: 230 Temperature: 1.050000 Total energy: -695.819173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.819173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.819173 (E_RNA) where: Base-Base interactions energy: -473.403 where: short stacking energy: -223.927 Base-Backbone interact. energy: -0.568 local terms energy: -221.848243 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -67.006 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -675.533140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.533140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.533140 (E_RNA) where: Base-Base interactions energy: -451.453 where: short stacking energy: -207.610 Base-Backbone interact. energy: -0.960 local terms energy: -223.120503 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -29.558 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -579.935738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935738 (E_RNA) where: Base-Base interactions energy: -397.507 where: short stacking energy: -173.883 Base-Backbone interact. energy: 0.851 local terms energy: -183.279476 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.290191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.290191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290191 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -155.529 Base-Backbone interact. energy: -1.370 local terms energy: -173.661377 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -479.268049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.268049 (E_RNA) where: Base-Base interactions energy: -317.642 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.990 local terms energy: -160.635842 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -359.377572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377572 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.478 local terms energy: -150.581768 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -11.714 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -313.083790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.083790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.083790 (E_RNA) where: Base-Base interactions energy: -150.170 where: short stacking energy: -93.265 Base-Backbone interact. energy: 0.522 local terms energy: -163.435837 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -817.229944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.229944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.229944 (E_RNA) where: Base-Base interactions energy: -561.467 where: short stacking energy: -250.264 Base-Backbone interact. energy: -0.524 local terms energy: -255.238320 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -755.667555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.667555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.667555 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -213.459 Base-Backbone interact. energy: -1.779 local terms energy: -224.895798 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -52.774 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -732.947938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.947938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.947938 (E_RNA) where: Base-Base interactions energy: -499.996 where: short stacking energy: -207.631 Base-Backbone interact. energy: 0.546 local terms energy: -233.497984 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -691.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.099652 (E_RNA) where: Base-Base interactions energy: -466.860 where: short stacking energy: -218.083 Base-Backbone interact. energy: 0.033 local terms energy: -224.272525 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -37.200 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -676.101990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.101990 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -207.755 Base-Backbone interact. energy: -3.033 local terms energy: -236.646751 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -65.836 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -563.842960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842960 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.820 local terms energy: -192.972389 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -545.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840774 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -157.148 Base-Backbone interact. energy: -1.122 local terms energy: -174.333836 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -494.410571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.410571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.410571 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -148.775 Base-Backbone interact. energy: -1.024 local terms energy: -184.540673 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -23.769 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -312.488554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.488554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.488554 (E_RNA) where: Base-Base interactions energy: -170.561 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.478 local terms energy: -141.449996 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -293.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.558209 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -82.484 Base-Backbone interact. energy: -1.721 local terms energy: -124.630479 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -810.858503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.858503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.858503 (E_RNA) where: Base-Base interactions energy: -559.003 where: short stacking energy: -253.990 Base-Backbone interact. energy: -0.985 local terms energy: -250.870393 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -76.904 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -765.922377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.922377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.922377 (E_RNA) where: Base-Base interactions energy: -541.437 where: short stacking energy: -211.780 Base-Backbone interact. energy: 0.944 local terms energy: -225.428641 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -57.111 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: 232 Temperature: 1.000000 Total energy: -748.484632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.484632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.484632 (E_RNA) where: Base-Base interactions energy: -507.853 where: short stacking energy: -227.375 Base-Backbone interact. energy: -1.017 local terms energy: -239.613954 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -62.732 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -699.332833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.332833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.332833 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -211.470 Base-Backbone interact. energy: -1.566 local terms energy: -219.825268 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -57.947 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -667.932459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.932459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.932459 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -205.573 Base-Backbone interact. energy: -0.727 local terms energy: -222.916988 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -59.555 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -589.744487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744487 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -172.878 Base-Backbone interact. energy: 0.514 local terms energy: -189.698598 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -40.938 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -548.217135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217135 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.433 local terms energy: -189.508411 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -37.901 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -495.815191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815191 (E_RNA) where: Base-Base interactions energy: -311.090 where: short stacking energy: -148.751 Base-Backbone interact. energy: -1.115 local terms energy: -183.610304 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -315.684478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684478 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -100.602 Base-Backbone interact. energy: -2.391 local terms energy: -144.286360 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -15.661 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -308.420388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.420388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.420388 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -83.758 Base-Backbone interact. energy: -1.236 local terms energy: -136.189419 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -817.968532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.968532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.968532 (E_RNA) where: Base-Base interactions energy: -561.461 where: short stacking energy: -243.988 Base-Backbone interact. energy: 0.485 local terms energy: -256.992668 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -68.311 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -775.209831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.209831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.209831 (E_RNA) where: Base-Base interactions energy: -536.198 where: short stacking energy: -218.667 Base-Backbone interact. energy: -0.819 local terms energy: -238.192574 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -35.600 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -752.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.774334 (E_RNA) where: Base-Base interactions energy: -513.622 where: short stacking energy: -212.126 Base-Backbone interact. energy: 1.877 local terms energy: -241.029059 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -703.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.702405 (E_RNA) where: Base-Base interactions energy: -488.115 where: short stacking energy: -223.250 Base-Backbone interact. energy: -1.477 local terms energy: -214.110198 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -647.717859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.717859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.717859 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -188.205 Base-Backbone interact. energy: -0.599 local terms energy: -211.348207 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -27.707 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -585.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720125 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -181.626 Base-Backbone interact. energy: -0.758 local terms energy: -194.134168 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -601.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725180 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.283 local terms energy: -190.751584 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.459 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -510.931307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.931307 (E_RNA) where: Base-Base interactions energy: -327.667 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.193 local terms energy: -183.071297 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -38.769 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -314.456690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.456690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.456690 (E_RNA) where: Base-Base interactions energy: -168.352 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.545 local terms energy: -145.560332 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -303.981540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.981540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.981540 (E_RNA) where: Base-Base interactions energy: -170.014 where: short stacking energy: -99.986 Base-Backbone interact. energy: 1.393 local terms energy: -135.360641 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -800.116112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.116112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.116112 (E_RNA) where: Base-Base interactions energy: -552.342 where: short stacking energy: -233.529 Base-Backbone interact. energy: -0.546 local terms energy: -247.228300 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -746.302633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.302633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.302633 (E_RNA) where: Base-Base interactions energy: -510.291 where: short stacking energy: -214.151 Base-Backbone interact. energy: 0.037 local terms energy: -236.048569 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -33.475 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -750.455198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.455198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.455198 (E_RNA) where: Base-Base interactions energy: -522.239 where: short stacking energy: -236.807 Base-Backbone interact. energy: 0.369 local terms energy: -228.585081 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -63.982 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -686.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.266713 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -201.190 Base-Backbone interact. energy: -0.044 local terms energy: -224.841062 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -673.282546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.282546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.282546 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.154 local terms energy: -214.050925 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -614.734188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.734188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.734188 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.542 local terms energy: -210.400725 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -501.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.537606 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -153.392 Base-Backbone interact. energy: 0.778 local terms energy: -180.414393 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -584.673007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673007 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -173.523 Base-Backbone interact. energy: -1.028 local terms energy: -187.332460 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -308.272285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.272285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.272285 (E_RNA) where: Base-Base interactions energy: -163.021 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.134 local terms energy: -145.117945 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -289.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.103488 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -83.510 Base-Backbone interact. energy: 0.668 local terms energy: -135.630672 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -823.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.239949 (E_RNA) where: Base-Base interactions energy: -563.908 where: short stacking energy: -246.873 Base-Backbone interact. energy: -0.510 local terms energy: -258.822513 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -69.852 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -765.738557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.738557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738557 (E_RNA) where: Base-Base interactions energy: -525.124 where: short stacking energy: -206.891 Base-Backbone interact. energy: -2.404 local terms energy: -238.210921 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -60.518 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: 235 Temperature: 1.000000 Total energy: -761.835464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.835464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.835464 (E_RNA) where: Base-Base interactions energy: -514.478 where: short stacking energy: -233.317 Base-Backbone interact. energy: -0.216 local terms energy: -247.141488 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -67.166 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -692.971761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.971761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.971761 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -218.959 Base-Backbone interact. energy: -0.477 local terms energy: -218.610106 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -65.760 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -698.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.541989 (E_RNA) where: Base-Base interactions energy: -484.865 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.981 local terms energy: -212.696250 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -62.579 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -563.031190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031190 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -162.047 Base-Backbone interact. energy: 1.393 local terms energy: -190.035934 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -500.403061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403061 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.133 local terms energy: -168.500182 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -33.140 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -579.589345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589345 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -150.973 Base-Backbone interact. energy: -1.419 local terms energy: -203.596112 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -43.778 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -329.879915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879915 (E_RNA) where: Base-Base interactions energy: -167.994 where: short stacking energy: -104.457 Base-Backbone interact. energy: 2.556 local terms energy: -164.442231 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -19.069 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: 235 Temperature: 1.350000 Total energy: -291.313138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.313138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.313138 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.939 local terms energy: -132.586982 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -818.126165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.126165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.126165 (E_RNA) where: Base-Base interactions energy: -562.850 where: short stacking energy: -249.406 Base-Backbone interact. energy: -2.877 local terms energy: -252.399391 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -772.041858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.041858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.041858 (E_RNA) where: Base-Base interactions energy: -544.824 where: short stacking energy: -224.998 Base-Backbone interact. energy: -1.492 local terms energy: -225.725766 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -781.703620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.703620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.703620 (E_RNA) where: Base-Base interactions energy: -537.311 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.774 local terms energy: -243.618610 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -702.937113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.937113 (E_RNA) where: Base-Base interactions energy: -468.423 where: short stacking energy: -221.218 Base-Backbone interact. energy: 0.466 local terms energy: -234.980405 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -701.919454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.919454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.919454 (E_RNA) where: Base-Base interactions energy: -482.137 where: short stacking energy: -227.816 Base-Backbone interact. energy: -0.257 local terms energy: -219.525448 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -578.071286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071286 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -166.901 Base-Backbone interact. energy: -1.665 local terms energy: -189.374706 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -561.903773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903773 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.677 local terms energy: -188.558023 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -499.174949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174949 (E_RNA) where: Base-Base interactions energy: -308.836 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.708 local terms energy: -189.630715 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -313.433193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.433193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.433193 (E_RNA) where: Base-Base interactions energy: -170.176 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.323 local terms energy: -142.934905 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -301.222927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.222927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222927 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -88.993 Base-Backbone interact. energy: -1.247 local terms energy: -153.066536 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -799.339839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.339839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.339839 (E_RNA) where: Base-Base interactions energy: -550.437 where: short stacking energy: -249.813 Base-Backbone interact. energy: -0.491 local terms energy: -248.411317 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -801.893369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.893369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.893369 (E_RNA) where: Base-Base interactions energy: -554.089 where: short stacking energy: -229.852 Base-Backbone interact. energy: -1.059 local terms energy: -246.745182 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -755.275496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.275496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.275496 (E_RNA) where: Base-Base interactions energy: -530.842 where: short stacking energy: -215.537 Base-Backbone interact. energy: 1.417 local terms energy: -225.850734 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -30.440 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -684.984889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.984889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.984889 (E_RNA) where: Base-Base interactions energy: -457.520 where: short stacking energy: -210.477 Base-Backbone interact. energy: 0.118 local terms energy: -227.583266 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -710.697516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.697516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.697516 (E_RNA) where: Base-Base interactions energy: -489.422 where: short stacking energy: -211.013 Base-Backbone interact. energy: 0.672 local terms energy: -221.947184 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -32.614 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -587.063551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063551 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -158.153 Base-Backbone interact. energy: -1.951 local terms energy: -206.359870 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -583.826742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.826742 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.491 local terms energy: -200.246332 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -516.064790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064790 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.617 local terms energy: -200.368148 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -35.316 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: 237 Temperature: 1.300000 Total energy: -335.979748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.979748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979748 (E_RNA) where: Base-Base interactions energy: -189.582 where: short stacking energy: -116.428 Base-Backbone interact. energy: 0.063 local terms energy: -146.460923 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -10.070 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -320.163270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.163270 (E_RNA) where: Base-Base interactions energy: -174.730 where: short stacking energy: -102.102 Base-Backbone interact. energy: 3.447 local terms energy: -148.880185 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -14.884 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -804.643271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.643271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.643271 (E_RNA) where: Base-Base interactions energy: -566.643 where: short stacking energy: -237.348 Base-Backbone interact. energy: -0.399 local terms energy: -237.600818 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -801.758968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.758968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.758968 (E_RNA) where: Base-Base interactions energy: -548.476 where: short stacking energy: -235.901 Base-Backbone interact. energy: -0.701 local terms energy: -252.581313 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -72.182 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -717.280470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.280470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.280470 (E_RNA) where: Base-Base interactions energy: -490.409 where: short stacking energy: -200.370 Base-Backbone interact. energy: -0.041 local terms energy: -226.830066 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -49.869 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -688.728834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.728834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728834 (E_RNA) where: Base-Base interactions energy: -464.345 where: short stacking energy: -195.066 Base-Backbone interact. energy: -0.631 local terms energy: -223.753060 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -62.454 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: 238 Temperature: 1.100000 Total energy: -698.816482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.816482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.816482 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -217.474 Base-Backbone interact. energy: -0.091 local terms energy: -215.951927 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -56.506 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.015951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015951 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -166.299 Base-Backbone interact. energy: -1.969 local terms energy: -193.357209 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -577.191395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191395 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.445 local terms energy: -184.163419 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -551.312683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312683 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.495 local terms energy: -175.050789 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -301.243961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.243961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.243961 (E_RNA) where: Base-Base interactions energy: -155.434 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.696 local terms energy: -145.114141 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -9.387 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: 238 Temperature: 1.350000 Total energy: -344.974938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.974938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974938 (E_RNA) where: Base-Base interactions energy: -197.226 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.159 local terms energy: -147.590106 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -795.091158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.091158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.091158 (E_RNA) where: Base-Base interactions energy: -547.814 where: short stacking energy: -230.850 Base-Backbone interact. energy: -1.980 local terms energy: -245.297655 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -800.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.035875 (E_RNA) where: Base-Base interactions energy: -559.307 where: short stacking energy: -249.293 Base-Backbone interact. energy: -1.372 local terms energy: -239.356862 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -73.220 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -736.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.174901 (E_RNA) where: Base-Base interactions energy: -507.581 where: short stacking energy: -206.568 Base-Backbone interact. energy: 2.375 local terms energy: -230.969550 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -704.279944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.279944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.279944 (E_RNA) where: Base-Base interactions energy: -477.742 where: short stacking energy: -205.361 Base-Backbone interact. energy: -0.486 local terms energy: -226.052847 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -693.948332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.948332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.948332 (E_RNA) where: Base-Base interactions energy: -479.866 where: short stacking energy: -211.218 Base-Backbone interact. energy: 3.031 local terms energy: -217.113249 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -61.352 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -608.419797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419797 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -184.496 Base-Backbone interact. energy: 3.380 local terms energy: -171.741024 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -547.948957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948957 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.969 local terms energy: -187.514472 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.137 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -584.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417466 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.936 local terms energy: -178.862890 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -41.673 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -316.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.044268 (E_RNA) where: Base-Base interactions energy: -153.322 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.220 local terms energy: -162.501681 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -314.440279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440279 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -96.517 Base-Backbone interact. energy: 0.286 local terms energy: -138.471218 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -822.575212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.575212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.575212 (E_RNA) where: Base-Base interactions energy: -563.619 where: short stacking energy: -258.084 Base-Backbone interact. energy: -0.443 local terms energy: -258.512600 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -792.480345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.480345 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -221.493 Base-Backbone interact. energy: -0.395 local terms energy: -250.601212 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -724.311460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.311460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.311460 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -225.900 Base-Backbone interact. energy: -0.714 local terms energy: -224.936064 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -753.186143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.186143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.186143 (E_RNA) where: Base-Base interactions energy: -531.579 where: short stacking energy: -230.809 Base-Backbone interact. energy: -0.939 local terms energy: -220.667852 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -35.228 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -669.350446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.350446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.350446 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -195.534 Base-Backbone interact. energy: 0.245 local terms energy: -225.454075 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -52.238 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -630.206147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.206147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.206147 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -192.342 Base-Backbone interact. energy: -1.249 local terms energy: -199.274147 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -574.374571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374571 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.794 local terms energy: -190.435851 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -516.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443915 (E_RNA) where: Base-Base interactions energy: -340.339 where: short stacking energy: -144.869 Base-Backbone interact. energy: -1.148 local terms energy: -174.957407 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -320.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.990242 (E_RNA) where: Base-Base interactions energy: -169.683 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.800 local terms energy: -150.507047 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -293.709290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709290 (E_RNA) where: Base-Base interactions energy: -178.028 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.594 local terms energy: -115.087675 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -808.799959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.799959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.799959 (E_RNA) where: Base-Base interactions energy: -551.035 where: short stacking energy: -244.343 Base-Backbone interact. energy: -0.880 local terms energy: -256.885432 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -801.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.671895 (E_RNA) where: Base-Base interactions energy: -562.259 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.175 local terms energy: -239.237579 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -74.228 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -752.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.176814 (E_RNA) where: Base-Base interactions energy: -514.349 where: short stacking energy: -218.470 Base-Backbone interact. energy: -1.333 local terms energy: -236.495002 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -689.239322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.239322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.239322 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -200.867 Base-Backbone interact. energy: -1.031 local terms energy: -215.080166 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -708.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.526603 (E_RNA) where: Base-Base interactions energy: -494.548 where: short stacking energy: -200.588 Base-Backbone interact. energy: -2.751 local terms energy: -211.227853 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -52.916 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -632.807826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.807826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.807826 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -193.699 Base-Backbone interact. energy: 5.077 local terms energy: -217.315986 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -589.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649776 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.503 local terms energy: -178.100282 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -37.251 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -548.051731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051731 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -160.956 Base-Backbone interact. energy: -1.071 local terms energy: -167.654577 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -20.138 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -320.413042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.413042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413042 (E_RNA) where: Base-Base interactions energy: -169.456 where: short stacking energy: -114.274 Base-Backbone interact. energy: -1.144 local terms energy: -149.813477 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -323.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.438954 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -81.471 Base-Backbone interact. energy: -1.883 local terms energy: -165.506850 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -15.773 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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -809.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.102422 (E_RNA) where: Base-Base interactions energy: -561.282 where: short stacking energy: -238.601 Base-Backbone interact. energy: 0.959 local terms energy: -248.779133 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -70.462 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -813.985125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.985125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.985125 (E_RNA) where: Base-Base interactions energy: -551.787 where: short stacking energy: -259.594 Base-Backbone interact. energy: 1.359 local terms energy: -263.557160 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -742.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.040833 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -203.135 Base-Backbone interact. energy: -1.891 local terms energy: -240.837232 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -72.439 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -711.420990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.420990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.420990 (E_RNA) where: Base-Base interactions energy: -494.245 where: short stacking energy: -215.274 Base-Backbone interact. energy: -0.741 local terms energy: -216.434911 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -59.441 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: 242 Temperature: 1.100000 Total energy: -718.354804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.354804 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.067 local terms energy: -211.839971 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -612.309248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309248 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -166.442 Base-Backbone interact. energy: -1.555 local terms energy: -198.534090 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -625.017653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.017653 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -186.071 Base-Backbone interact. energy: -0.412 local terms energy: -177.444146 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -524.584777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.584777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584777 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -150.075 Base-Backbone interact. energy: -2.274 local terms energy: -173.532649 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -306.685234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.685234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685234 (E_RNA) where: Base-Base interactions energy: -151.060 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.088 local terms energy: -155.537227 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -284.740697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.740697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.740697 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -88.199 Base-Backbone interact. energy: 0.236 local terms energy: -137.337303 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -798.415387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.415387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.415387 (E_RNA) where: Base-Base interactions energy: -542.676 where: short stacking energy: -217.492 Base-Backbone interact. energy: -0.350 local terms energy: -255.388759 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -807.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.865222 (E_RNA) where: Base-Base interactions energy: -561.086 where: short stacking energy: -256.941 Base-Backbone interact. energy: -1.204 local terms energy: -245.575371 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -77.907 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -750.908676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.908676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.908676 (E_RNA) where: Base-Base interactions energy: -514.193 where: short stacking energy: -222.587 Base-Backbone interact. energy: -1.010 local terms energy: -235.705267 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -711.918354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.918354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.918354 (E_RNA) where: Base-Base interactions energy: -493.630 where: short stacking energy: -209.434 Base-Backbone interact. energy: -0.651 local terms energy: -217.637334 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -736.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.795275 (E_RNA) where: Base-Base interactions energy: -507.033 where: short stacking energy: -210.984 Base-Backbone interact. energy: -0.599 local terms energy: -229.162906 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -617.471430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.471430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471430 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -187.833 Base-Backbone interact. energy: -0.622 local terms energy: -200.283761 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -601.761120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761120 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -182.752 Base-Backbone interact. energy: 1.313 local terms energy: -208.169912 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -516.280909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280909 (E_RNA) where: Base-Base interactions energy: -324.345 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.338 local terms energy: -191.597951 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -31.342 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: 243 Temperature: 1.300000 Total energy: -351.420744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.420744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.420744 (E_RNA) where: Base-Base interactions energy: -210.022 where: short stacking energy: -115.512 Base-Backbone interact. energy: 0.819 local terms energy: -142.218281 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -8.633 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -322.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.162454 (E_RNA) where: Base-Base interactions energy: -170.722 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.080 local terms energy: -151.360513 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -822.368270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.368270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.368270 (E_RNA) where: Base-Base interactions energy: -565.372 where: short stacking energy: -259.303 Base-Backbone interact. energy: -0.132 local terms energy: -256.863621 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -802.046950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.046950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.046950 (E_RNA) where: Base-Base interactions energy: -555.003 where: short stacking energy: -240.546 Base-Backbone interact. energy: -0.325 local terms energy: -246.718888 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -75.078 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: 244 Temperature: 1.000000 Total energy: -729.444678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.444678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.444678 (E_RNA) where: Base-Base interactions energy: -508.107 where: short stacking energy: -211.127 Base-Backbone interact. energy: 1.533 local terms energy: -222.871178 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -33.487 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -730.849110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.849110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.849110 (E_RNA) where: Base-Base interactions energy: -499.579 where: short stacking energy: -228.439 Base-Backbone interact. energy: -1.249 local terms energy: -230.021097 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -56.475 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -712.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.966015 (E_RNA) where: Base-Base interactions energy: -485.455 where: short stacking energy: -208.317 Base-Backbone interact. energy: -2.529 local terms energy: -224.982103 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -638.901024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.901024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.901024 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -182.508 Base-Backbone interact. energy: -0.071 local terms energy: -201.107822 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -603.188048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188048 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -179.247 Base-Backbone interact. energy: -0.530 local terms energy: -197.432569 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -43.622 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.066916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066916 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -148.044 Base-Backbone interact. energy: 0.281 local terms energy: -168.950656 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -316.231687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.231687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.231687 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.361 local terms energy: -160.103455 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -347.454344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454344 (E_RNA) where: Base-Base interactions energy: -205.135 where: short stacking energy: -95.924 Base-Backbone interact. energy: 1.284 local terms energy: -143.602829 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -811.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.070858 (E_RNA) where: Base-Base interactions energy: -556.175 where: short stacking energy: -257.918 Base-Backbone interact. energy: -1.388 local terms energy: -253.507384 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -74.302 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -779.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.170084 (E_RNA) where: Base-Base interactions energy: -529.633 where: short stacking energy: -243.579 Base-Backbone interact. energy: -1.929 local terms energy: -247.608544 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -73.792 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: 245 Temperature: 1.000000 Total energy: -750.341362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.341362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.341362 (E_RNA) where: Base-Base interactions energy: -512.648 where: short stacking energy: -224.204 Base-Backbone interact. energy: -2.370 local terms energy: -235.323897 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -733.471601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.471601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.471601 (E_RNA) where: Base-Base interactions energy: -504.884 where: short stacking energy: -218.588 Base-Backbone interact. energy: -0.406 local terms energy: -228.181150 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -689.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.483614 (E_RNA) where: Base-Base interactions energy: -487.956 where: short stacking energy: -196.199 Base-Backbone interact. energy: 4.556 local terms energy: -206.083076 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -639.194410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.194410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.194410 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -190.271 Base-Backbone interact. energy: 1.730 local terms energy: -203.794468 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -611.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863788 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -185.372 Base-Backbone interact. energy: 3.834 local terms energy: -201.989038 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.681 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -527.039592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039592 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.967 local terms energy: -171.455184 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -329.946733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.946733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.946733 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.743 local terms energy: -146.586826 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -273.668703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.668703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.668703 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.492 local terms energy: -127.182034 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -828.010304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.010304 (E_RNA) where: Base-Base interactions energy: -566.815 where: short stacking energy: -248.931 Base-Backbone interact. energy: -0.140 local terms energy: -261.055896 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -77.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -774.925543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.925543 (E_RNA) where: Base-Base interactions energy: -526.390 where: short stacking energy: -224.206 Base-Backbone interact. energy: -1.515 local terms energy: -247.021042 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -722.562879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.562879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.562879 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.095 local terms energy: -235.902495 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -59.898 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -728.765467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.765467 (E_RNA) where: Base-Base interactions energy: -500.135 where: short stacking energy: -224.997 Base-Backbone interact. energy: -0.715 local terms energy: -227.915589 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -64.789 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -692.756326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.756326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756326 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -190.258 Base-Backbone interact. energy: -0.068 local terms energy: -215.844456 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -637.806933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.806933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.806933 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.174 local terms energy: -194.428193 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.295 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -603.314423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314423 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.749 local terms energy: -216.238199 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -532.484669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484669 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -142.242 Base-Backbone interact. energy: 2.657 local terms energy: -199.028377 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -302.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.844371 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -88.182 Base-Backbone interact. energy: -1.288 local terms energy: -146.747486 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -204.078372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.078372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.078372 (E_RNA) where: Base-Base interactions energy: -93.129 where: short stacking energy: -55.117 Base-Backbone interact. energy: 0.442 local terms energy: -111.392100 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: 11.374 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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -812.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.922264 (E_RNA) where: Base-Base interactions energy: -557.706 where: short stacking energy: -246.838 Base-Backbone interact. energy: 1.506 local terms energy: -256.721608 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -79.377 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -775.810241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.810241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.810241 (E_RNA) where: Base-Base interactions energy: -550.028 where: short stacking energy: -235.637 Base-Backbone interact. energy: -1.021 local terms energy: -224.761429 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -725.973014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.973014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.973014 (E_RNA) where: Base-Base interactions energy: -502.510 where: short stacking energy: -211.776 Base-Backbone interact. energy: -0.509 local terms energy: -222.953858 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -62.372 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -729.989491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.989491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.989491 (E_RNA) where: Base-Base interactions energy: -494.109 where: short stacking energy: -220.816 Base-Backbone interact. energy: -0.461 local terms energy: -235.418871 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -716.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.961810 (E_RNA) where: Base-Base interactions energy: -495.866 where: short stacking energy: -190.319 Base-Backbone interact. energy: -1.034 local terms energy: -220.062274 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -32.951 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -659.310637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.310637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.310637 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -190.425 Base-Backbone interact. energy: -0.023 local terms energy: -234.682407 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -35.399 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -600.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491701 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -175.113 Base-Backbone interact. energy: 0.887 local terms energy: -206.487600 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -52.442 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: 247 Temperature: 1.250000 Total energy: -550.034805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034805 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -165.176 Base-Backbone interact. energy: -1.046 local terms energy: -183.533183 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -44.734 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -305.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.263924 (E_RNA) where: Base-Base interactions energy: -174.879 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.779 local terms energy: -129.606198 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -7.844 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: 247 Temperature: 1.350000 Total energy: -252.760851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.760851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.760851 (E_RNA) where: Base-Base interactions energy: -114.447 where: short stacking energy: -67.409 Base-Backbone interact. energy: 1.719 local terms energy: -140.033070 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -814.199491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.199491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.199491 (E_RNA) where: Base-Base interactions energy: -564.090 where: short stacking energy: -264.266 Base-Backbone interact. energy: -1.249 local terms energy: -248.861376 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -77.336 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -746.062108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.062108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.062108 (E_RNA) where: Base-Base interactions energy: -509.489 where: short stacking energy: -213.585 Base-Backbone interact. energy: -0.373 local terms energy: -236.199639 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -755.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.561907 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.188 local terms energy: -235.448341 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -753.112576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.112576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.112576 (E_RNA) where: Base-Base interactions energy: -508.129 where: short stacking energy: -228.408 Base-Backbone interact. energy: -1.002 local terms energy: -243.981963 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -72.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -713.076024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.076024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.076024 (E_RNA) where: Base-Base interactions energy: -489.501 where: short stacking energy: -205.336 Base-Backbone interact. energy: 0.361 local terms energy: -223.936612 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -670.259521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.259521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.259521 (E_RNA) where: Base-Base interactions energy: -460.239 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.386 local terms energy: -209.634548 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -600.045416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.045416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045416 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -175.764 Base-Backbone interact. energy: -0.135 local terms energy: -201.347744 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -541.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841623 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.590 local terms energy: -173.916709 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -307.987184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987184 (E_RNA) where: Base-Base interactions energy: -167.213 where: short stacking energy: -99.774 Base-Backbone interact. energy: -1.502 local terms energy: -139.272446 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -282.698951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.698951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.698951 (E_RNA) where: Base-Base interactions energy: -136.032 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.667 local terms energy: -145.999815 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -805.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.693022 (E_RNA) where: Base-Base interactions energy: -558.939 where: short stacking energy: -248.550 Base-Backbone interact. energy: -0.043 local terms energy: -246.710723 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -70.499 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -748.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.373542 (E_RNA) where: Base-Base interactions energy: -519.856 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.777 local terms energy: -227.741034 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -747.310417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.310417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.310417 (E_RNA) where: Base-Base interactions energy: -521.796 where: short stacking energy: -247.953 Base-Backbone interact. energy: 0.753 local terms energy: -226.267363 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -69.457 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -718.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.370982 (E_RNA) where: Base-Base interactions energy: -478.207 where: short stacking energy: -210.133 Base-Backbone interact. energy: -0.619 local terms energy: -239.544925 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -710.158824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.158824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.158824 (E_RNA) where: Base-Base interactions energy: -502.285 where: short stacking energy: -206.504 Base-Backbone interact. energy: -1.729 local terms energy: -206.144820 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -679.894861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.894861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.894861 (E_RNA) where: Base-Base interactions energy: -448.895 where: short stacking energy: -191.592 Base-Backbone interact. energy: -1.314 local terms energy: -229.685250 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -601.905271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905271 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.231 local terms energy: -194.449322 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -504.265128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.265128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265128 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -130.324 Base-Backbone interact. energy: 0.623 local terms energy: -173.071429 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -281.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237636 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -81.757 Base-Backbone interact. energy: -1.233 local terms energy: -144.299551 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -332.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.884400 (E_RNA) where: Base-Base interactions energy: -210.730 where: short stacking energy: -90.102 Base-Backbone interact. energy: -1.816 local terms energy: -120.338426 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -808.894401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.894401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.894401 (E_RNA) where: Base-Base interactions energy: -565.386 where: short stacking energy: -252.229 Base-Backbone interact. energy: -0.371 local terms energy: -243.137296 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -730.458220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.458220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.458220 (E_RNA) where: Base-Base interactions energy: -494.046 where: short stacking energy: -221.661 Base-Backbone interact. energy: -1.147 local terms energy: -235.265089 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -68.376 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -714.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.335877 (E_RNA) where: Base-Base interactions energy: -476.377 where: short stacking energy: -217.076 Base-Backbone interact. energy: -0.829 local terms energy: -237.129289 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -65.976 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -747.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.157951 (E_RNA) where: Base-Base interactions energy: -514.682 where: short stacking energy: -239.868 Base-Backbone interact. energy: -1.838 local terms energy: -230.638346 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -688.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.727168 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.031 local terms energy: -220.761359 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -666.238004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.238004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.238004 (E_RNA) where: Base-Base interactions energy: -474.876 where: short stacking energy: -192.033 Base-Backbone interact. energy: -1.084 local terms energy: -190.278541 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -45.869 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -581.437011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437011 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.401 local terms energy: -187.861449 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -475.160981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160981 (E_RNA) where: Base-Base interactions energy: -308.588 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.630 local terms energy: -164.943168 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -352.489133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.489133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489133 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -102.866 Base-Backbone interact. energy: 0.995 local terms energy: -145.791335 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -22.720 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -314.934340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.934340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.934340 (E_RNA) where: Base-Base interactions energy: -157.501 where: short stacking energy: -105.595 Base-Backbone interact. energy: -1.129 local terms energy: -156.304888 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -813.444717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.444717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.444717 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.722 local terms energy: -259.921297 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -78.674 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -753.738400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.738400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.738400 (E_RNA) where: Base-Base interactions energy: -507.979 where: short stacking energy: -218.244 Base-Backbone interact. energy: -0.242 local terms energy: -245.517235 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -711.462764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.462764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.462764 (E_RNA) where: Base-Base interactions energy: -485.842 where: short stacking energy: -210.247 Base-Backbone interact. energy: -2.209 local terms energy: -223.411329 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -748.627767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.627767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.627767 (E_RNA) where: Base-Base interactions energy: -516.447 where: short stacking energy: -226.998 Base-Backbone interact. energy: -1.056 local terms energy: -231.124211 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -650.981066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.981066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.981066 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -213.248 Base-Backbone interact. energy: 0.859 local terms energy: -207.090350 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -61.694 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -684.920902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.920902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.920902 (E_RNA) where: Base-Base interactions energy: -486.419 where: short stacking energy: -196.070 Base-Backbone interact. energy: -1.696 local terms energy: -196.805804 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -598.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902912 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.674 local terms energy: -177.907644 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -39.984 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -492.774840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.774840 (E_RNA) where: Base-Base interactions energy: -319.165 where: short stacking energy: -141.544 Base-Backbone interact. energy: 2.480 local terms energy: -176.090040 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -364.449135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.449135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.449135 (E_RNA) where: Base-Base interactions energy: -197.047 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.505 local terms energy: -166.897427 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -287.284114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.284114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.284114 (E_RNA) where: Base-Base interactions energy: -147.707 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.210 local terms energy: -139.367278 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -4.861 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -818.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.360130 (E_RNA) where: Base-Base interactions energy: -580.021 where: short stacking energy: -243.676 Base-Backbone interact. energy: -0.350 local terms energy: -237.989322 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -741.928315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.928315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.928315 (E_RNA) where: Base-Base interactions energy: -497.143 where: short stacking energy: -222.282 Base-Backbone interact. energy: -0.452 local terms energy: -244.332562 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -33.644 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -750.574039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.574039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.574039 (E_RNA) where: Base-Base interactions energy: -514.603 where: short stacking energy: -221.128 Base-Backbone interact. energy: -0.111 local terms energy: -235.860047 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -674.222178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.222178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.222178 (E_RNA) where: Base-Base interactions energy: -466.949 where: short stacking energy: -207.088 Base-Backbone interact. energy: 1.541 local terms energy: -208.813803 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -692.942555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.942555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.942555 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -201.520 Base-Backbone interact. energy: -0.795 local terms energy: -209.374214 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -612.838237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838237 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -187.241 Base-Backbone interact. energy: -0.341 local terms energy: -202.425544 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -54.285 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -633.950018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.950018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.950018 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -176.774 Base-Backbone interact. energy: -1.066 local terms energy: -189.916151 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.666 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -541.250244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250244 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.517 local terms energy: -192.921596 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.530 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: 252 Temperature: 1.300000 Total energy: -371.108814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.108814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.108814 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -119.436 Base-Backbone interact. energy: 0.253 local terms energy: -159.985053 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -18.279 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -296.592770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.592770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592770 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.541 local terms energy: -154.062504 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -807.558125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.558125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.558125 (E_RNA) where: Base-Base interactions energy: -565.371 where: short stacking energy: -251.570 Base-Backbone interact. energy: -0.281 local terms energy: -241.905902 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -771.879095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.879095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.879095 (E_RNA) where: Base-Base interactions energy: -523.252 where: short stacking energy: -239.977 Base-Backbone interact. energy: -1.930 local terms energy: -246.696382 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -728.904453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.904453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904453 (E_RNA) where: Base-Base interactions energy: -493.918 where: short stacking energy: -223.743 Base-Backbone interact. energy: -0.078 local terms energy: -234.908043 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -726.786535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.786535 (E_RNA) where: Base-Base interactions energy: -507.346 where: short stacking energy: -214.524 Base-Backbone interact. energy: -1.204 local terms energy: -218.236556 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -56.904 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -643.576232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.576232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.576232 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -194.370 Base-Backbone interact. energy: 0.497 local terms energy: -214.870484 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -51.965 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -629.214084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.214084 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -184.382 Base-Backbone interact. energy: 1.184 local terms energy: -199.036854 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -41.349 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -618.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.799957 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -176.335 Base-Backbone interact. energy: -1.859 local terms energy: -194.767073 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -26.912 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -386.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613918 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.609 local terms energy: -161.552131 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -492.982600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982600 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.851 local terms energy: -161.407303 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -26.462 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: 253 Temperature: 1.350000 Total energy: -286.336638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.336638 (E_RNA) where: Base-Base interactions energy: -164.044 where: short stacking energy: -94.159 Base-Backbone interact. energy: 0.682 local terms energy: -122.975155 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -830.310785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.310785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.310785 (E_RNA) where: Base-Base interactions energy: -576.701 where: short stacking energy: -252.951 Base-Backbone interact. energy: 5.861 local terms energy: -259.471367 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -73.688 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -750.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.268187 (E_RNA) where: Base-Base interactions energy: -510.414 where: short stacking energy: -242.135 Base-Backbone interact. energy: -0.578 local terms energy: -239.275837 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -65.032 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -753.574508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.574508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.574508 (E_RNA) where: Base-Base interactions energy: -508.957 where: short stacking energy: -212.019 Base-Backbone interact. energy: -2.412 local terms energy: -242.205720 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -63.315 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: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -726.002091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.002091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.002091 (E_RNA) where: Base-Base interactions energy: -494.651 where: short stacking energy: -232.770 Base-Backbone interact. energy: -1.144 local terms energy: -230.206856 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -665.493022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.493022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.493022 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -196.769 Base-Backbone interact. energy: -0.537 local terms energy: -212.638373 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -633.877261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.877261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.877261 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -179.171 Base-Backbone interact. energy: -1.600 local terms energy: -236.810602 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -56.298 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -609.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.787293 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.587 local terms energy: -210.539079 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -369.272108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.272108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272108 (E_RNA) where: Base-Base interactions energy: -216.552 where: short stacking energy: -119.584 Base-Backbone interact. energy: 0.885 local terms energy: -153.605226 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -22.283 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -460.080586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080586 (E_RNA) where: Base-Base interactions energy: -291.562 where: short stacking energy: -126.583 Base-Backbone interact. energy: -1.102 local terms energy: -167.417021 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -302.601565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.601565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.601565 (E_RNA) where: Base-Base interactions energy: -163.369 where: short stacking energy: -81.814 Base-Backbone interact. energy: 0.604 local terms energy: -139.836464 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -816.918682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.918682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.918682 (E_RNA) where: Base-Base interactions energy: -558.966 where: short stacking energy: -241.876 Base-Backbone interact. energy: 0.202 local terms energy: -258.154052 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -767.206456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.206456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.206456 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -249.884 Base-Backbone interact. energy: -0.241 local terms energy: -249.021559 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -68.881 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: 255 Temperature: 1.000000 Total energy: -744.592922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.592922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.592922 (E_RNA) where: Base-Base interactions energy: -513.702 where: short stacking energy: -221.605 Base-Backbone interact. energy: -2.162 local terms energy: -228.729286 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -61.439 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -701.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013730 (E_RNA) where: Base-Base interactions energy: -468.282 where: short stacking energy: -208.419 Base-Backbone interact. energy: 0.435 local terms energy: -233.166174 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -27.165 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -619.310977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.310977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310977 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.577 local terms energy: -213.109922 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -623.636404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.636404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.636404 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.083 local terms energy: -197.645860 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -608.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.743774 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -174.254 Base-Backbone interact. energy: -1.823 local terms energy: -202.011866 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -490.950203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950203 (E_RNA) where: Base-Base interactions energy: -323.413 where: short stacking energy: -144.813 Base-Backbone interact. energy: -2.298 local terms energy: -165.239448 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -353.671973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.671973 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.409 local terms energy: -163.345314 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -298.841567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.841567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.841567 (E_RNA) where: Base-Base interactions energy: -165.952 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.541 local terms energy: -132.349290 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -792.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.736168 (E_RNA) where: Base-Base interactions energy: -548.123 where: short stacking energy: -236.234 Base-Backbone interact. energy: -1.117 local terms energy: -243.496962 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -804.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.134936 (E_RNA) where: Base-Base interactions energy: -567.348 where: short stacking energy: -248.687 Base-Backbone interact. energy: -0.229 local terms energy: -236.557134 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -768.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.197042 (E_RNA) where: Base-Base interactions energy: -534.916 where: short stacking energy: -226.902 Base-Backbone interact. energy: 2.344 local terms energy: -235.625104 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -708.858905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.858905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.858905 (E_RNA) where: Base-Base interactions energy: -477.863 where: short stacking energy: -211.057 Base-Backbone interact. energy: 0.188 local terms energy: -231.183994 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -67.592 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -628.998391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.998391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998391 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -185.745 Base-Backbone interact. energy: -0.873 local terms energy: -214.630048 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -50.595 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -642.540151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.540151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.540151 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.798 local terms energy: -219.782083 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -613.086800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086800 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -192.530 Base-Backbone interact. energy: -0.913 local terms energy: -193.143371 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -469.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.428094 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.620 local terms energy: -203.733831 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -28.278 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -374.931315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.931315 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.438 local terms energy: -166.822025 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -18.887 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -307.898036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.898036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.898036 (E_RNA) where: Base-Base interactions energy: -156.694 where: short stacking energy: -84.264 Base-Backbone interact. energy: -1.318 local terms energy: -149.885871 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -802.773578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.773578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.773578 (E_RNA) where: Base-Base interactions energy: -545.432 where: short stacking energy: -223.800 Base-Backbone interact. energy: -0.726 local terms energy: -256.615638 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -807.882692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.882692 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -246.694 Base-Backbone interact. energy: -0.498 local terms energy: -256.050914 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -71.856 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -746.214335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.214335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.214335 (E_RNA) where: Base-Base interactions energy: -526.837 where: short stacking energy: -219.042 Base-Backbone interact. energy: -1.362 local terms energy: -218.015149 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -59.541 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -655.604737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.604737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.604737 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -191.494 Base-Backbone interact. energy: -1.231 local terms energy: -216.381534 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -687.866408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.866408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.866408 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -203.898 Base-Backbone interact. energy: -0.250 local terms energy: -233.737927 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -641.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.811778 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -184.430 Base-Backbone interact. energy: -1.023 local terms energy: -214.476265 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -48.432 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -594.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926718 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -177.295 Base-Backbone interact. energy: -0.937 local terms energy: -204.913514 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -504.855713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855713 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.509 local terms energy: -182.132029 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -309.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.173868 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -79.602 Base-Backbone interact. energy: -1.311 local terms energy: -142.924450 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -327.898855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.898855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.898855 (E_RNA) where: Base-Base interactions energy: -180.346 where: short stacking energy: -91.303 Base-Backbone interact. energy: 0.447 local terms energy: -147.999418 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -10.262 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -822.280265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.280265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.280265 (E_RNA) where: Base-Base interactions energy: -561.177 where: short stacking energy: -251.566 Base-Backbone interact. energy: 0.086 local terms energy: -261.189922 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -76.393 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -775.172653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.172653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.172653 (E_RNA) where: Base-Base interactions energy: -525.545 where: short stacking energy: -218.619 Base-Backbone interact. energy: -2.553 local terms energy: -247.074196 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -742.951706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.951706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.951706 (E_RNA) where: Base-Base interactions energy: -514.630 where: short stacking energy: -218.379 Base-Backbone interact. energy: -1.094 local terms energy: -227.227660 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -59.263 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -667.844640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.844640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.844640 (E_RNA) where: Base-Base interactions energy: -449.449 where: short stacking energy: -219.701 Base-Backbone interact. energy: -0.171 local terms energy: -218.224597 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -693.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.707804 (E_RNA) where: Base-Base interactions energy: -470.892 where: short stacking energy: -216.820 Base-Backbone interact. energy: -0.634 local terms energy: -222.181556 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -33.866 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -642.353993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.353993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.353993 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -192.507 Base-Backbone interact. energy: 0.389 local terms energy: -206.123185 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -606.478252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478252 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -184.691 Base-Backbone interact. energy: -1.053 local terms energy: -185.453100 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -496.750157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750157 (E_RNA) where: Base-Base interactions energy: -324.096 where: short stacking energy: -136.031 Base-Backbone interact. energy: -1.024 local terms energy: -171.630074 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -296.659341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.659341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.659341 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -87.052 Base-Backbone interact. energy: 0.963 local terms energy: -149.917143 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -301.412917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412917 (E_RNA) where: Base-Base interactions energy: -147.332 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.623 local terms energy: -153.457399 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -830.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.613391 (E_RNA) where: Base-Base interactions energy: -578.711 where: short stacking energy: -253.860 Base-Backbone interact. energy: 1.919 local terms energy: -253.821047 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -74.179 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -789.555808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.555808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.555808 (E_RNA) where: Base-Base interactions energy: -549.705 where: short stacking energy: -244.971 Base-Backbone interact. energy: -1.412 local terms energy: -238.439053 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -740.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.129531 (E_RNA) where: Base-Base interactions energy: -507.548 where: short stacking energy: -213.769 Base-Backbone interact. energy: 0.462 local terms energy: -233.043407 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -54.126 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: 259 Temperature: 1.050000 Total energy: -714.232433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232433 (E_RNA) where: Base-Base interactions energy: -484.086 where: short stacking energy: -216.160 Base-Backbone interact. energy: -1.020 local terms energy: -229.126189 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -650.523916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.523916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.523916 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -197.593 Base-Backbone interact. energy: -0.910 local terms energy: -204.029458 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.820 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -604.642468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642468 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -186.490 Base-Backbone interact. energy: 1.198 local terms energy: -198.312242 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -52.659 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -583.954579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954579 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -164.399 Base-Backbone interact. energy: -1.308 local terms energy: -199.871636 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -463.796185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.796185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.796185 (E_RNA) where: Base-Base interactions energy: -295.182 where: short stacking energy: -137.641 Base-Backbone interact. energy: 1.780 local terms energy: -170.394711 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -287.407668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.407668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.407668 (E_RNA) where: Base-Base interactions energy: -155.537 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.381 local terms energy: -131.489721 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -335.322419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322419 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.392 local terms energy: -153.536136 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -829.564713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.564713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.564713 (E_RNA) where: Base-Base interactions energy: -564.283 where: short stacking energy: -245.913 Base-Backbone interact. energy: -0.942 local terms energy: -264.339850 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -788.972874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.972874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.972874 (E_RNA) where: Base-Base interactions energy: -548.210 where: short stacking energy: -232.197 Base-Backbone interact. energy: -0.554 local terms energy: -240.209122 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -70.777 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -737.977111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.977111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.977111 (E_RNA) where: Base-Base interactions energy: -516.905 where: short stacking energy: -219.107 Base-Backbone interact. energy: 0.097 local terms energy: -221.169880 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -678.714322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.714322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.714322 (E_RNA) where: Base-Base interactions energy: -469.187 where: short stacking energy: -209.234 Base-Backbone interact. energy: -2.044 local terms energy: -207.483749 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -646.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.238769 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -189.418 Base-Backbone interact. energy: -0.176 local terms energy: -206.487499 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -606.815856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815856 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -175.323 Base-Backbone interact. energy: -1.413 local terms energy: -194.539915 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.104989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104989 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -163.589 Base-Backbone interact. energy: 0.244 local terms energy: -184.241442 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -488.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994141 (E_RNA) where: Base-Base interactions energy: -315.791 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.816 local terms energy: -172.387371 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -296.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902570 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -100.835 Base-Backbone interact. energy: 0.989 local terms energy: -142.042556 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -14.933 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -305.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.338159 (E_RNA) where: Base-Base interactions energy: -178.146 where: short stacking energy: -97.738 Base-Backbone interact. energy: 1.064 local terms energy: -128.256033 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -829.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.135206 (E_RNA) where: Base-Base interactions energy: -565.973 where: short stacking energy: -264.561 Base-Backbone interact. energy: -0.888 local terms energy: -262.274229 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -784.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.448704 (E_RNA) where: Base-Base interactions energy: -535.942 where: short stacking energy: -240.249 Base-Backbone interact. energy: -1.073 local terms energy: -247.433432 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -724.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.810191 (E_RNA) where: Base-Base interactions energy: -515.168 where: short stacking energy: -213.394 Base-Backbone interact. energy: 0.044 local terms energy: -209.686890 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -56.627 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -699.343405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.343405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.343405 (E_RNA) where: Base-Base interactions energy: -474.627 where: short stacking energy: -200.796 Base-Backbone interact. energy: -2.145 local terms energy: -222.570945 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -636.995625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.995625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.995625 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.099 local terms energy: -205.211690 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -613.842809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.842809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842809 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -184.811 Base-Backbone interact. energy: -0.032 local terms energy: -188.002420 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -44.633 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -581.020942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020942 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.891 local terms energy: -205.813323 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -32.805 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -474.445781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.445781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445781 (E_RNA) where: Base-Base interactions energy: -310.539 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.184 local terms energy: -163.722716 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -351.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.104314 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.645 local terms energy: -151.966439 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -305.864836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.864836 (E_RNA) where: Base-Base interactions energy: -164.670 where: short stacking energy: -93.416 Base-Backbone interact. energy: 2.370 local terms energy: -143.564319 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -825.353855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.353855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.353855 (E_RNA) where: Base-Base interactions energy: -574.884 where: short stacking energy: -249.560 Base-Backbone interact. energy: -0.122 local terms energy: -250.348241 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -784.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173323 (E_RNA) where: Base-Base interactions energy: -550.597 where: short stacking energy: -247.421 Base-Backbone interact. energy: -0.411 local terms energy: -233.165116 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -66.923 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -729.898007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.898007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.898007 (E_RNA) where: Base-Base interactions energy: -506.952 where: short stacking energy: -203.054 Base-Backbone interact. energy: -0.622 local terms energy: -222.324530 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -57.995 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -643.379634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.379634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.379634 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -202.733 Base-Backbone interact. energy: -0.212 local terms energy: -203.387403 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -635.036187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.036187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036187 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -202.403 Base-Backbone interact. energy: -0.356 local terms energy: -209.267213 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -604.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643729 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.919 local terms energy: -193.072053 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -508.075507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075507 (E_RNA) where: Base-Base interactions energy: -330.058 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.890 local terms energy: -178.907946 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -561.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047176 (E_RNA) where: Base-Base interactions energy: -368.905 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.351 local terms energy: -191.790788 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -24.791 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -310.454557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454557 (E_RNA) where: Base-Base interactions energy: -158.800 where: short stacking energy: -95.573 Base-Backbone interact. energy: 3.728 local terms energy: -155.382518 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -17.364 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: 262 Temperature: 1.350000 Total energy: -292.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.916547 (E_RNA) where: Base-Base interactions energy: -143.463 where: short stacking energy: -77.686 Base-Backbone interact. energy: -1.621 local terms energy: -147.832546 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -842.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.947922 (E_RNA) where: Base-Base interactions energy: -579.675 where: short stacking energy: -245.997 Base-Backbone interact. energy: -0.122 local terms energy: -263.150793 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -76.469 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -782.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.662858 (E_RNA) where: Base-Base interactions energy: -532.784 where: short stacking energy: -239.358 Base-Backbone interact. energy: -0.666 local terms energy: -249.212960 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -735.148277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.148277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.148277 (E_RNA) where: Base-Base interactions energy: -517.182 where: short stacking energy: -215.510 Base-Backbone interact. energy: -0.678 local terms energy: -217.288161 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -55.010 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -683.648570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.648570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.648570 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -207.312 Base-Backbone interact. energy: 1.285 local terms energy: -222.888808 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -650.708319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.708319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.708319 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -212.216 Base-Backbone interact. energy: -1.098 local terms energy: -205.279975 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -52.908 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -570.685789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685789 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -184.966 Base-Backbone interact. energy: 3.128 local terms energy: -188.281558 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -37.254 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -508.439850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.439850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439850 (E_RNA) where: Base-Base interactions energy: -334.968 where: short stacking energy: -152.990 Base-Backbone interact. energy: 0.487 local terms energy: -173.958538 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -35.497 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: 263 Temperature: 1.250000 Total energy: -572.260528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260528 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.449 local terms energy: -184.713390 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -324.495647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495647 (E_RNA) where: Base-Base interactions energy: -164.533 where: short stacking energy: -93.385 Base-Backbone interact. energy: -1.052 local terms energy: -158.910920 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -15.816 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: 263 Temperature: 1.350000 Total energy: -298.005948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.005948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.005948 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.490 local terms energy: -135.577569 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -817.680387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.680387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.680387 (E_RNA) where: Base-Base interactions energy: -573.597 where: short stacking energy: -257.684 Base-Backbone interact. energy: -2.012 local terms energy: -242.070891 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -74.448 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -791.430112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430112 (E_RNA) where: Base-Base interactions energy: -549.775 where: short stacking energy: -242.672 Base-Backbone interact. energy: -1.703 local terms energy: -239.953013 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -67.020 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -706.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.415564 (E_RNA) where: Base-Base interactions energy: -476.513 where: short stacking energy: -222.519 Base-Backbone interact. energy: -0.051 local terms energy: -229.851228 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -24.624 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -726.575610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.575610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.575610 (E_RNA) where: Base-Base interactions energy: -506.640 where: short stacking energy: -211.501 Base-Backbone interact. energy: -0.532 local terms energy: -219.403906 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -634.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.785610 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -186.842 Base-Backbone interact. energy: -0.068 local terms energy: -210.725079 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -559.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302835 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -173.097 Base-Backbone interact. energy: -1.488 local terms energy: -194.340961 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.371 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -541.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827538 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.916 local terms energy: -200.086536 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -496.269802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269802 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -154.936 Base-Backbone interact. energy: 0.246 local terms energy: -176.908924 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -33.868 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -317.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316482 (E_RNA) where: Base-Base interactions energy: -168.004 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.133 local terms energy: -149.179714 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -7.812 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: 264 Temperature: 1.350000 Total energy: -264.242790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.242790 (E_RNA) where: Base-Base interactions energy: -137.476 where: short stacking energy: -86.963 Base-Backbone interact. energy: -1.769 local terms energy: -124.998234 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -824.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.732433 (E_RNA) where: Base-Base interactions energy: -569.727 where: short stacking energy: -249.160 Base-Backbone interact. energy: -0.747 local terms energy: -254.258427 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -76.786 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -792.741592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.741592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741592 (E_RNA) where: Base-Base interactions energy: -551.383 where: short stacking energy: -235.997 Base-Backbone interact. energy: -0.314 local terms energy: -241.044517 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -697.333053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.333053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.333053 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -208.993 Base-Backbone interact. energy: -0.967 local terms energy: -214.662355 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -731.015893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.015893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.015893 (E_RNA) where: Base-Base interactions energy: -511.550 where: short stacking energy: -197.131 Base-Backbone interact. energy: -2.256 local terms energy: -217.209835 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.828 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -664.888570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.888570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.888570 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -203.042 Base-Backbone interact. energy: 0.815 local terms energy: -216.248618 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -544.037016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037016 (E_RNA) where: Base-Base interactions energy: -345.368 where: short stacking energy: -167.751 Base-Backbone interact. energy: -1.491 local terms energy: -197.178374 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -46.459 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -555.732746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732746 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -168.418 Base-Backbone interact. energy: 2.182 local terms energy: -193.322523 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -499.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.633171 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.871 local terms energy: -181.961044 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -38.373 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: 265 Temperature: 1.300000 Total energy: -307.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.934237 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.634 local terms energy: -148.904874 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -305.054284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054284 (E_RNA) where: Base-Base interactions energy: -176.157 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.986 local terms energy: -127.910616 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -812.943757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.943757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.943757 (E_RNA) where: Base-Base interactions energy: -559.455 where: short stacking energy: -239.529 Base-Backbone interact. energy: -0.233 local terms energy: -253.255883 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -812.788948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.788948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.788948 (E_RNA) where: Base-Base interactions energy: -556.686 where: short stacking energy: -251.992 Base-Backbone interact. energy: -0.068 local terms energy: -256.035757 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -76.455 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -708.124771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.124771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.124771 (E_RNA) where: Base-Base interactions energy: -480.727 where: short stacking energy: -231.147 Base-Backbone interact. energy: 0.308 local terms energy: -227.705567 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -750.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.087430 (E_RNA) where: Base-Base interactions energy: -511.193 where: short stacking energy: -233.096 Base-Backbone interact. energy: 0.746 local terms energy: -239.640547 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -39.253 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -658.990328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.990328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.990328 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -185.049 Base-Backbone interact. energy: 1.201 local terms energy: -212.953522 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -580.602614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602614 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -187.155 Base-Backbone interact. energy: 1.673 local terms energy: -200.760899 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -548.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844127 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -150.518 Base-Backbone interact. energy: -1.545 local terms energy: -188.634465 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -516.680790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.680790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.680790 (E_RNA) where: Base-Base interactions energy: -330.254 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.528 local terms energy: -185.898482 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -380.050482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050482 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -100.922 Base-Backbone interact. energy: -1.052 local terms energy: -152.536175 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.592 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -253.593492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.593492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.593492 (E_RNA) where: Base-Base interactions energy: -113.088 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.400 local terms energy: -140.105957 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -819.522234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.522234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.522234 (E_RNA) where: Base-Base interactions energy: -562.373 where: short stacking energy: -251.426 Base-Backbone interact. energy: -1.412 local terms energy: -255.738177 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -73.322 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -814.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.168801 (E_RNA) where: Base-Base interactions energy: -568.497 where: short stacking energy: -262.708 Base-Backbone interact. energy: -0.370 local terms energy: -245.302360 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -702.372254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.372254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.372254 (E_RNA) where: Base-Base interactions energy: -475.974 where: short stacking energy: -213.451 Base-Backbone interact. energy: -1.208 local terms energy: -225.189836 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -29.433 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -714.902501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.902501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.902501 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -204.573 Base-Backbone interact. energy: 1.105 local terms energy: -233.606693 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -27.827 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -674.097962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.097962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.097962 (E_RNA) where: Base-Base interactions energy: -457.257 where: short stacking energy: -215.821 Base-Backbone interact. energy: -0.036 local terms energy: -216.804699 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -53.900 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -586.424636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424636 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.237 local terms energy: -193.444830 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -42.870 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -549.418084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418084 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -165.367 Base-Backbone interact. energy: 2.913 local terms energy: -194.968810 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -474.948774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.948774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948774 (E_RNA) where: Base-Base interactions energy: -300.368 where: short stacking energy: -143.359 Base-Backbone interact. energy: 0.674 local terms energy: -175.254149 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -28.820 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -407.674282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.674282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.674282 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -109.354 Base-Backbone interact. energy: -1.523 local terms energy: -158.790330 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -281.981902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.981902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.981902 (E_RNA) where: Base-Base interactions energy: -152.637 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.240 local terms energy: -129.105703 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -821.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.214243 (E_RNA) where: Base-Base interactions energy: -571.488 where: short stacking energy: -249.594 Base-Backbone interact. energy: -0.563 local terms energy: -249.163277 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -32.774 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -815.126411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.126411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.126411 (E_RNA) where: Base-Base interactions energy: -545.985 where: short stacking energy: -251.783 Base-Backbone interact. energy: 0.879 local terms energy: -270.019988 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -80.171 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: 268 Temperature: 1.000000 Total energy: -716.096907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.096907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.096907 (E_RNA) where: Base-Base interactions energy: -499.992 where: short stacking energy: -219.303 Base-Backbone interact. energy: -0.763 local terms energy: -215.341626 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -33.348 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -679.984415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.984415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.984415 (E_RNA) where: Base-Base interactions energy: -461.189 where: short stacking energy: -222.392 Base-Backbone interact. energy: -0.561 local terms energy: -218.234424 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -60.415 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -672.253116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.253116 (E_RNA) where: Base-Base interactions energy: -463.142 where: short stacking energy: -179.134 Base-Backbone interact. energy: -0.674 local terms energy: -208.436528 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -43.782 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -599.282614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282614 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -162.619 Base-Backbone interact. energy: 0.577 local terms energy: -193.240847 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -37.620 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -556.466542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466542 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.578 local terms energy: -192.017207 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.255 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -510.397572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.397572 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.076 local terms energy: -176.025950 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.252 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -436.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.021514 (E_RNA) where: Base-Base interactions energy: -282.693 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.479 local terms energy: -152.850000 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -15.519 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -320.818403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818403 (E_RNA) where: Base-Base interactions energy: -191.795 where: short stacking energy: -109.940 Base-Backbone interact. energy: 1.474 local terms energy: -130.497260 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -826.500021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.500021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.500021 (E_RNA) where: Base-Base interactions energy: -566.718 where: short stacking energy: -238.443 Base-Backbone interact. energy: -1.198 local terms energy: -258.583871 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -818.619534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.619534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.619534 (E_RNA) where: Base-Base interactions energy: -559.738 where: short stacking energy: -260.330 Base-Backbone interact. energy: -0.682 local terms energy: -258.199461 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -76.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -722.041553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.041553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.041553 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -202.557 Base-Backbone interact. energy: -1.116 local terms energy: -223.081407 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -726.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.380927 (E_RNA) where: Base-Base interactions energy: -499.703 where: short stacking energy: -222.976 Base-Backbone interact. energy: -0.694 local terms energy: -225.983586 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -664.689159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.689159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.689159 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -197.737 Base-Backbone interact. energy: -0.168 local terms energy: -215.246633 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -633.670393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.670393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.670393 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -164.422 Base-Backbone interact. energy: -1.195 local terms energy: -218.636670 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -560.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120536 (E_RNA) where: Base-Base interactions energy: -375.819 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.015 local terms energy: -184.286652 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -480.384932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384932 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -131.653 Base-Backbone interact. energy: 5.125 local terms energy: -165.961694 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -428.610949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.610949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.610949 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.744 local terms energy: -164.484110 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -290.639087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639087 (E_RNA) where: Base-Base interactions energy: -158.945 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.457 local terms energy: -131.236756 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -827.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.598211 (E_RNA) where: Base-Base interactions energy: -568.098 where: short stacking energy: -248.863 Base-Backbone interact. energy: -0.487 local terms energy: -259.013437 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -78.435 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -811.418606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.418606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.418606 (E_RNA) where: Base-Base interactions energy: -555.555 where: short stacking energy: -249.518 Base-Backbone interact. energy: -1.855 local terms energy: -254.008901 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -70.694 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -735.407689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.407689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.407689 (E_RNA) where: Base-Base interactions energy: -500.865 where: short stacking energy: -216.264 Base-Backbone interact. energy: -0.978 local terms energy: -233.564827 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -701.268291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.268291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.268291 (E_RNA) where: Base-Base interactions energy: -463.289 where: short stacking energy: -204.644 Base-Backbone interact. energy: -0.320 local terms energy: -237.659512 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -660.842005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.842005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.842005 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -200.579 Base-Backbone interact. energy: 1.234 local terms energy: -233.786790 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -623.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166357 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.933 local terms energy: -195.652957 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831194 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.710 local terms energy: -189.234791 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -503.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108199 (E_RNA) where: Base-Base interactions energy: -310.397 where: short stacking energy: -138.135 Base-Backbone interact. energy: -1.060 local terms energy: -191.651034 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -25.134 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -432.408725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.408725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.408725 (E_RNA) where: Base-Base interactions energy: -266.613 where: short stacking energy: -118.556 Base-Backbone interact. energy: 2.434 local terms energy: -168.229797 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -303.604009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.604009 (E_RNA) where: Base-Base interactions energy: -156.349 where: short stacking energy: -94.914 Base-Backbone interact. energy: 0.454 local terms energy: -147.708908 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -844.722471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.722471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.722471 (E_RNA) where: Base-Base interactions energy: -576.541 where: short stacking energy: -257.490 Base-Backbone interact. energy: -0.421 local terms energy: -267.760867 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -807.494775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.494775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.494775 (E_RNA) where: Base-Base interactions energy: -550.210 where: short stacking energy: -243.130 Base-Backbone interact. energy: -0.170 local terms energy: -257.114838 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -751.495557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.495557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.495557 (E_RNA) where: Base-Base interactions energy: -516.205 where: short stacking energy: -218.018 Base-Backbone interact. energy: -0.969 local terms energy: -234.322024 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -741.978241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.978241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.978241 (E_RNA) where: Base-Base interactions energy: -504.979 where: short stacking energy: -235.544 Base-Backbone interact. energy: -0.438 local terms energy: -236.560983 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -35.606 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -651.275304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.275304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.275304 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -191.959 Base-Backbone interact. energy: 0.683 local terms energy: -221.305991 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -654.223276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.223276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223276 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -192.279 Base-Backbone interact. energy: -0.443 local terms energy: -211.646497 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -589.402429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402429 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.800 local terms energy: -199.548703 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -488.762391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762391 (E_RNA) where: Base-Base interactions energy: -304.399 where: short stacking energy: -136.599 Base-Backbone interact. energy: 0.973 local terms energy: -185.336393 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.331 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -429.098902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.098902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.098902 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.807 local terms energy: -150.370233 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -292.750996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.750996 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -91.290 Base-Backbone interact. energy: -1.689 local terms energy: -139.577228 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -828.801135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.801135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.801135 (E_RNA) where: Base-Base interactions energy: -576.997 where: short stacking energy: -258.176 Base-Backbone interact. energy: -0.252 local terms energy: -251.552149 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -73.828 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -803.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.704956 (E_RNA) where: Base-Base interactions energy: -549.821 where: short stacking energy: -241.359 Base-Backbone interact. energy: -0.871 local terms energy: -253.012830 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -71.782 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -734.521198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.521198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.521198 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -220.903 Base-Backbone interact. energy: -2.153 local terms energy: -232.144463 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -55.457 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -733.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.627817 (E_RNA) where: Base-Base interactions energy: -482.127 where: short stacking energy: -210.708 Base-Backbone interact. energy: -0.802 local terms energy: -250.698992 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -69.804 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -623.051369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.051369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.051369 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -180.868 Base-Backbone interact. energy: -0.395 local terms energy: -199.308850 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -29.457 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -648.349510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.349510 (E_RNA) where: Base-Base interactions energy: -446.172 where: short stacking energy: -201.658 Base-Backbone interact. energy: -1.242 local terms energy: -200.935425 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -564.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449615 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.323 local terms energy: -198.563596 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -530.456298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.456298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456298 (E_RNA) where: Base-Base interactions energy: -339.980 where: short stacking energy: -162.877 Base-Backbone interact. energy: 2.091 local terms energy: -192.567530 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -422.042087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.042087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.042087 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.683 local terms energy: -150.545755 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -11.895 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -351.145125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.145125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.145125 (E_RNA) where: Base-Base interactions energy: -224.668 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.563 local terms energy: -125.913946 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -818.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136389 (E_RNA) where: Base-Base interactions energy: -560.873 where: short stacking energy: -242.415 Base-Backbone interact. energy: -0.822 local terms energy: -256.440864 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -791.864062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.864062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.864062 (E_RNA) where: Base-Base interactions energy: -557.495 where: short stacking energy: -220.870 Base-Backbone interact. energy: 0.026 local terms energy: -234.395107 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -761.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.037442 (E_RNA) where: Base-Base interactions energy: -539.155 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.667 local terms energy: -221.214998 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -700.877192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.877192 (E_RNA) where: Base-Base interactions energy: -477.140 where: short stacking energy: -208.647 Base-Backbone interact. energy: 1.026 local terms energy: -224.763575 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -58.697 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -667.031024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.031024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.031024 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -212.380 Base-Backbone interact. energy: -1.095 local terms energy: -233.018850 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -62.392 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -603.001916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001916 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.431 local terms energy: -192.829694 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -46.459 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -600.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025239 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -172.437 Base-Backbone interact. energy: -1.845 local terms energy: -216.665287 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -524.114678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.114678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114678 (E_RNA) where: Base-Base interactions energy: -340.150 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.398 local terms energy: -183.567012 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -440.917905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917905 (E_RNA) where: Base-Base interactions energy: -287.727 where: short stacking energy: -125.918 Base-Backbone interact. energy: 0.239 local terms energy: -153.429721 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -339.421286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421286 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -101.657 Base-Backbone interact. energy: 3.047 local terms energy: -142.217194 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -810.686123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.686123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.686123 (E_RNA) where: Base-Base interactions energy: -556.023 where: short stacking energy: -248.366 Base-Backbone interact. energy: 0.162 local terms energy: -254.825867 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -788.615787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.615787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.615787 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -231.259 Base-Backbone interact. energy: -0.790 local terms energy: -231.768445 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -742.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.552287 (E_RNA) where: Base-Base interactions energy: -522.890 where: short stacking energy: -221.538 Base-Backbone interact. energy: -1.250 local terms energy: -218.412746 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -722.843535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.843535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.843535 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -211.277 Base-Backbone interact. energy: -0.229 local terms energy: -233.673948 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -55.913 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -653.778206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.778206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.778206 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.652 local terms energy: -221.006004 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -641.081837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.081837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.081837 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.165 local terms energy: -202.740383 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -55.186 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -604.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105738 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.994 local terms energy: -200.270901 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -488.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131717 (E_RNA) where: Base-Base interactions energy: -313.756 where: short stacking energy: -139.673 Base-Backbone interact. energy: -1.020 local terms energy: -173.355550 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -434.939499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.939499 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -124.329 Base-Backbone interact. energy: 0.438 local terms energy: -167.774752 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -25.001 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -309.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.733526 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -84.961 Base-Backbone interact. energy: -1.287 local terms energy: -139.492282 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -826.807109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.807109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.807109 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -253.762 Base-Backbone interact. energy: -0.343 local terms energy: -268.943501 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -76.601 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -776.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.122881 (E_RNA) where: Base-Base interactions energy: -523.375 where: short stacking energy: -234.879 Base-Backbone interact. energy: -0.848 local terms energy: -251.899738 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -67.774 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: 275 Temperature: 1.000000 Total energy: -746.796025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.796025 (E_RNA) where: Base-Base interactions energy: -516.707 where: short stacking energy: -210.402 Base-Backbone interact. energy: -1.467 local terms energy: -228.622469 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -725.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631476 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.172 local terms energy: -240.844140 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -631.712586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.712586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.712586 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -182.957 Base-Backbone interact. energy: 0.975 local terms energy: -197.035382 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -630.131602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.131602 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -186.879 Base-Backbone interact. energy: 2.459 local terms energy: -198.408946 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -597.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809774 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -172.528 Base-Backbone interact. energy: 0.506 local terms energy: -197.411216 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -512.287773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.287773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287773 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.978 local terms energy: -177.123846 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -445.710936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.710936 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -135.872 Base-Backbone interact. energy: 2.255 local terms energy: -166.327394 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -357.922831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.922831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.922831 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -87.648 Base-Backbone interact. energy: 1.571 local terms energy: -164.454330 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -9.762 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -828.497436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.497436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.497436 (E_RNA) where: Base-Base interactions energy: -561.731 where: short stacking energy: -246.099 Base-Backbone interact. energy: -1.152 local terms energy: -265.614761 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -777.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.506435 (E_RNA) where: Base-Base interactions energy: -530.930 where: short stacking energy: -222.588 Base-Backbone interact. energy: -1.723 local terms energy: -244.854142 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -740.761224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.761224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.761224 (E_RNA) where: Base-Base interactions energy: -509.075 where: short stacking energy: -245.292 Base-Backbone interact. energy: 1.595 local terms energy: -233.281555 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -716.357290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.357290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.357290 (E_RNA) where: Base-Base interactions energy: -502.750 where: short stacking energy: -203.090 Base-Backbone interact. energy: -1.019 local terms energy: -212.588424 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -52.790 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -660.921344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.921344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.921344 (E_RNA) where: Base-Base interactions energy: -461.655 where: short stacking energy: -201.972 Base-Backbone interact. energy: 0.294 local terms energy: -199.560288 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -53.056 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -613.797598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797598 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -190.475 Base-Backbone interact. energy: -0.634 local terms energy: -180.772892 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -579.932986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932986 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -171.277 Base-Backbone interact. energy: 0.387 local terms energy: -201.967008 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -40.636 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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -487.323041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.323041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.323041 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.607 local terms energy: -172.157002 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -29.597 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -472.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238858 (E_RNA) where: Base-Base interactions energy: -291.014 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.348 local terms energy: -180.877194 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -23.318 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -350.589180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.589180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.589180 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -98.003 Base-Backbone interact. energy: 1.204 local terms energy: -146.227232 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -807.500740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.500740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.500740 (E_RNA) where: Base-Base interactions energy: -558.477 where: short stacking energy: -246.781 Base-Backbone interact. energy: -0.018 local terms energy: -249.006035 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -795.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.520806 (E_RNA) where: Base-Base interactions energy: -548.801 where: short stacking energy: -239.723 Base-Backbone interact. energy: -2.060 local terms energy: -244.659507 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -735.570165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.570165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.570165 (E_RNA) where: Base-Base interactions energy: -497.088 where: short stacking energy: -229.533 Base-Backbone interact. energy: -0.730 local terms energy: -237.751699 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -69.876 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -720.362260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.362260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.362260 (E_RNA) where: Base-Base interactions energy: -521.133 where: short stacking energy: -201.757 Base-Backbone interact. energy: -0.724 local terms energy: -198.505348 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -59.226 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -673.522809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.522809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.522809 (E_RNA) where: Base-Base interactions energy: -457.415 where: short stacking energy: -194.850 Base-Backbone interact. energy: -0.519 local terms energy: -215.589202 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -54.694 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -616.657268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.657268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.657268 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.715 local terms energy: -201.832730 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -593.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479902 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.210 local terms energy: -200.809524 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -27.440 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -487.178465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.178465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.178465 (E_RNA) where: Base-Base interactions energy: -316.455 where: short stacking energy: -143.744 Base-Backbone interact. energy: 0.124 local terms energy: -170.847137 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -461.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.548407 (E_RNA) where: Base-Base interactions energy: -294.089 where: short stacking energy: -134.463 Base-Backbone interact. energy: -2.608 local terms energy: -164.851353 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -378.942418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.942418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942418 (E_RNA) where: Base-Base interactions energy: -253.318 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.286 local terms energy: -125.338494 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -830.334728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.334728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.334728 (E_RNA) where: Base-Base interactions energy: -586.079 where: short stacking energy: -256.848 Base-Backbone interact. energy: -0.797 local terms energy: -243.458714 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -810.790783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.790783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.790783 (E_RNA) where: Base-Base interactions energy: -565.380 where: short stacking energy: -264.922 Base-Backbone interact. energy: -0.121 local terms energy: -245.289851 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -74.173 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -737.671302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.671302 (E_RNA) where: Base-Base interactions energy: -508.418 where: short stacking energy: -202.654 Base-Backbone interact. energy: -1.521 local terms energy: -227.732138 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -701.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.001702 (E_RNA) where: Base-Base interactions energy: -462.108 where: short stacking energy: -220.028 Base-Backbone interact. energy: -0.414 local terms energy: -238.480400 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -681.063038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.063038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.063038 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -194.995 Base-Backbone interact. energy: -0.664 local terms energy: -217.690788 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -609.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127072 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -177.314 Base-Backbone interact. energy: -0.602 local terms energy: -191.639107 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -39.141 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -578.066586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066586 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -177.344 Base-Backbone interact. energy: 0.114 local terms energy: -186.184291 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -43.895 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: 278 Temperature: 1.250000 Total energy: -474.262973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262973 (E_RNA) where: Base-Base interactions energy: -283.980 where: short stacking energy: -118.687 Base-Backbone interact. energy: -1.336 local terms energy: -188.946674 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -485.339586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.339586 (E_RNA) where: Base-Base interactions energy: -302.089 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.548 local terms energy: -182.703058 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -39.705 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: 278 Temperature: 1.350000 Total energy: -373.287733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.287733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.287733 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.391 local terms energy: -155.995819 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -812.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.149771 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -234.722 Base-Backbone interact. energy: -2.744 local terms energy: -256.050150 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -70.070 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -787.476686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.476686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.476686 (E_RNA) where: Base-Base interactions energy: -536.904 where: short stacking energy: -219.895 Base-Backbone interact. energy: -0.829 local terms energy: -249.744051 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -752.203228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.203228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.203228 (E_RNA) where: Base-Base interactions energy: -515.530 where: short stacking energy: -212.723 Base-Backbone interact. energy: -1.489 local terms energy: -235.184505 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -60.148 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -711.445753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.445753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.445753 (E_RNA) where: Base-Base interactions energy: -484.922 where: short stacking energy: -212.936 Base-Backbone interact. energy: -0.252 local terms energy: -226.271183 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -25.364 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -667.300588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.300588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.300588 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -216.565 Base-Backbone interact. energy: -0.095 local terms energy: -234.076468 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -66.771 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -613.364458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.364458 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -172.157 Base-Backbone interact. energy: -1.611 local terms energy: -202.192500 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -48.692 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -611.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164992 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -176.142 Base-Backbone interact. energy: 0.802 local terms energy: -200.701986 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -466.179162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.179162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179162 (E_RNA) where: Base-Base interactions energy: -290.203 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.504 local terms energy: -175.472298 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -468.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532153 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.867 local terms energy: -165.997154 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -373.699562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.699562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.699562 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.471 local terms energy: -138.885217 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -802.343121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.343121 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -254.750 Base-Backbone interact. energy: -0.046 local terms energy: -248.685013 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -809.481283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.481283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.481283 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -249.474 Base-Backbone interact. energy: -2.077 local terms energy: -247.759243 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -70.792 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -729.476006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.476006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.476006 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -213.642 Base-Backbone interact. energy: -2.356 local terms energy: -220.335024 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -22.635 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -730.544851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.544851 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.856 local terms energy: -221.335932 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -66.605 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -659.429945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.429945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.429945 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -204.900 Base-Backbone interact. energy: -0.269 local terms energy: -216.836541 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -614.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318111 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -178.586 Base-Backbone interact. energy: 0.356 local terms energy: -206.092150 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -42.365 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -600.201577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201577 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.609 local terms energy: -209.341792 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -54.232 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -487.620821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.620821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620821 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -153.224 Base-Backbone interact. energy: -1.243 local terms energy: -161.464751 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -480.641107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641107 (E_RNA) where: Base-Base interactions energy: -305.081 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.231 local terms energy: -175.328951 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -382.539828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.539828 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -127.831 Base-Backbone interact. energy: -2.368 local terms energy: -130.792639 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -18.862 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -808.517585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.517585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.517585 (E_RNA) where: Base-Base interactions energy: -560.228 where: short stacking energy: -260.238 Base-Backbone interact. energy: 0.337 local terms energy: -248.626353 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -68.484 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -787.178630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.178630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.178630 (E_RNA) where: Base-Base interactions energy: -540.181 where: short stacking energy: -232.537 Base-Backbone interact. energy: -0.742 local terms energy: -246.256199 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -70.926 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: 281 Temperature: 1.000000 Total energy: -732.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.230742 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -210.655 Base-Backbone interact. energy: -3.518 local terms energy: -211.934661 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -714.836327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.836327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.836327 (E_RNA) where: Base-Base interactions energy: -485.281 where: short stacking energy: -224.266 Base-Backbone interact. energy: -0.810 local terms energy: -228.745890 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -29.089 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -656.026622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.026622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.026622 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -186.410 Base-Backbone interact. energy: -0.712 local terms energy: -213.244404 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -632.787355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.787355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787355 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -188.158 Base-Backbone interact. energy: 0.733 local terms energy: -202.864851 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -593.517682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517682 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.428 local terms energy: -201.166192 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -463.880318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880318 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.275 local terms energy: -168.324994 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -509.309489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309489 (E_RNA) where: Base-Base interactions energy: -345.576 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.402 local terms energy: -163.331748 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -358.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698505 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -103.477 Base-Backbone interact. energy: -1.157 local terms energy: -161.234003 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -29.820 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -804.869546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.869546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.869546 (E_RNA) where: Base-Base interactions energy: -551.072 where: short stacking energy: -246.451 Base-Backbone interact. energy: -0.515 local terms energy: -253.282363 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -789.857769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.857769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.857769 (E_RNA) where: Base-Base interactions energy: -552.146 where: short stacking energy: -237.789 Base-Backbone interact. energy: 1.121 local terms energy: -238.832222 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -737.368736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.368736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.368736 (E_RNA) where: Base-Base interactions energy: -519.975 where: short stacking energy: -206.541 Base-Backbone interact. energy: -2.759 local terms energy: -214.635027 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -30.287 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -741.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.174698 (E_RNA) where: Base-Base interactions energy: -514.264 where: short stacking energy: -230.203 Base-Backbone interact. energy: 1.515 local terms energy: -228.426014 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -655.401674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.401674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.401674 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.217 local terms energy: -197.744367 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -613.364875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.364875 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -172.597 Base-Backbone interact. energy: -2.361 local terms energy: -207.330702 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -599.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806784 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -173.992 Base-Backbone interact. energy: 0.012 local terms energy: -200.005402 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -474.086371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.086371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086371 (E_RNA) where: Base-Base interactions energy: -300.343 where: short stacking energy: -142.957 Base-Backbone interact. energy: 1.513 local terms energy: -175.256327 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -26.717 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: 282 Temperature: 1.300000 Total energy: -483.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275387 (E_RNA) where: Base-Base interactions energy: -318.058 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.401 local terms energy: -164.816978 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -305.683995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683995 (E_RNA) where: Base-Base interactions energy: -164.592 where: short stacking energy: -87.721 Base-Backbone interact. energy: -1.827 local terms energy: -139.265335 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -818.700624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.700624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.700624 (E_RNA) where: Base-Base interactions energy: -553.642 where: short stacking energy: -247.250 Base-Backbone interact. energy: 0.206 local terms energy: -265.264472 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -75.714 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -749.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.246474 (E_RNA) where: Base-Base interactions energy: -517.187 where: short stacking energy: -215.438 Base-Backbone interact. energy: -1.925 local terms energy: -230.135094 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -33.617 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -766.601320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.601320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.601320 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -226.515 Base-Backbone interact. energy: -0.599 local terms energy: -223.728267 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -719.834440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.834440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.834440 (E_RNA) where: Base-Base interactions energy: -483.706 where: short stacking energy: -208.706 Base-Backbone interact. energy: 3.547 local terms energy: -239.675208 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -659.895710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.895710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.895710 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -197.563 Base-Backbone interact. energy: -0.782 local terms energy: -215.634994 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -606.411255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411255 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.954 local terms energy: -182.992746 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -42.796 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -598.183880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183880 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -193.097 Base-Backbone interact. energy: -0.453 local terms energy: -201.901474 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -50.674 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -473.163137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163137 (E_RNA) where: Base-Base interactions energy: -294.174 where: short stacking energy: -134.875 Base-Backbone interact. energy: -2.160 local terms energy: -176.829175 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -24.555 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -440.600975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.600975 (E_RNA) where: Base-Base interactions energy: -280.134 where: short stacking energy: -126.716 Base-Backbone interact. energy: 0.115 local terms energy: -160.581617 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -14.413 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -301.823155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.823155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.823155 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.275 local terms energy: -158.803257 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -819.603543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.603543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.603543 (E_RNA) where: Base-Base interactions energy: -556.240 where: short stacking energy: -252.280 Base-Backbone interact. energy: 0.833 local terms energy: -264.197373 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -73.144 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -769.983866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.983866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.983866 (E_RNA) where: Base-Base interactions energy: -553.348 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.083 local terms energy: -216.552991 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -774.120684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.120684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.120684 (E_RNA) where: Base-Base interactions energy: -538.145 where: short stacking energy: -226.757 Base-Backbone interact. energy: -0.943 local terms energy: -235.032264 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -68.598 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -710.279839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279839 (E_RNA) where: Base-Base interactions energy: -490.226 where: short stacking energy: -225.682 Base-Backbone interact. energy: -1.277 local terms energy: -218.776922 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -67.673 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -647.147184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.147184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.147184 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -193.401 Base-Backbone interact. energy: 1.388 local terms energy: -193.135191 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -43.525 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -591.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198978 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -158.979 Base-Backbone interact. energy: -1.663 local terms energy: -191.650520 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -38.143 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -583.722889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722889 (E_RNA) where: Base-Base interactions energy: -373.781 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.542 local terms energy: -209.399212 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -43.942 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -528.733049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733049 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.462 local terms energy: -182.544552 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -33.797 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -443.324550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.324550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.324550 (E_RNA) where: Base-Base interactions energy: -278.580 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.311 local terms energy: -164.433644 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -300.563777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.563777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563777 (E_RNA) where: Base-Base interactions energy: -172.054 where: short stacking energy: -88.217 Base-Backbone interact. energy: -1.123 local terms energy: -127.387047 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -820.116150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.116150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.116150 (E_RNA) where: Base-Base interactions energy: -566.529 where: short stacking energy: -256.097 Base-Backbone interact. energy: -0.017 local terms energy: -253.570581 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -76.322 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -776.883082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.883082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.883082 (E_RNA) where: Base-Base interactions energy: -526.076 where: short stacking energy: -229.181 Base-Backbone interact. energy: -2.581 local terms energy: -248.226685 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -740.564639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.564639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.564639 (E_RNA) where: Base-Base interactions energy: -507.658 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.409 local terms energy: -232.497125 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -56.141 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -713.578175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.578175 (E_RNA) where: Base-Base interactions energy: -487.035 where: short stacking energy: -210.802 Base-Backbone interact. energy: -0.173 local terms energy: -226.370100 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -64.890 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -671.891023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.891023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.891023 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -203.149 Base-Backbone interact. energy: 1.652 local terms energy: -209.527891 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -597.754641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754641 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -173.704 Base-Backbone interact. energy: -1.377 local terms energy: -183.687256 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.024 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -616.384235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.384235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.384235 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -181.869 Base-Backbone interact. energy: -0.223 local terms energy: -196.232206 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -554.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875538 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.471 local terms energy: -190.564142 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -478.290593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.290593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290593 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.507 local terms energy: -170.956023 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -292.468334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.468334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.468334 (E_RNA) where: Base-Base interactions energy: -167.593 where: short stacking energy: -85.912 Base-Backbone interact. energy: -1.576 local terms energy: -123.300060 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -824.352412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.352412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.352412 (E_RNA) where: Base-Base interactions energy: -571.703 where: short stacking energy: -242.405 Base-Backbone interact. energy: -1.388 local terms energy: -251.261334 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -796.738701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.738701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.738701 (E_RNA) where: Base-Base interactions energy: -548.956 where: short stacking energy: -243.411 Base-Backbone interact. energy: -0.655 local terms energy: -247.127895 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -71.477 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: 286 Temperature: 1.000000 Total energy: -722.076708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.076708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.076708 (E_RNA) where: Base-Base interactions energy: -488.141 where: short stacking energy: -198.550 Base-Backbone interact. energy: -1.907 local terms energy: -232.028993 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -714.306342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.306342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.306342 (E_RNA) where: Base-Base interactions energy: -463.361 where: short stacking energy: -197.022 Base-Backbone interact. energy: -0.668 local terms energy: -250.278202 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -658.179833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179833 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.119 local terms energy: -212.532924 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -631.489442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.489442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.489442 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -196.705 Base-Backbone interact. energy: -1.076 local terms energy: -202.412468 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -57.190 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -566.368481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368481 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -167.975 Base-Backbone interact. energy: 1.161 local terms energy: -195.701479 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -605.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998813 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -175.811 Base-Backbone interact. energy: -1.568 local terms energy: -198.492733 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -464.784495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.784495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.784495 (E_RNA) where: Base-Base interactions energy: -292.480 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.783 local terms energy: -171.520841 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.842 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -297.092163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092163 (E_RNA) where: Base-Base interactions energy: -146.879 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.558 local terms energy: -149.654735 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -809.705074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.705074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705074 (E_RNA) where: Base-Base interactions energy: -561.607 where: short stacking energy: -243.431 Base-Backbone interact. energy: -1.774 local terms energy: -246.323866 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -740.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.121185 (E_RNA) where: Base-Base interactions energy: -513.563 where: short stacking energy: -224.450 Base-Backbone interact. energy: -1.070 local terms energy: -225.488659 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -32.082 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -771.904527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.904527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.904527 (E_RNA) where: Base-Base interactions energy: -534.340 where: short stacking energy: -238.076 Base-Backbone interact. energy: -0.754 local terms energy: -236.810084 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -70.828 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -731.233482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.233482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.233482 (E_RNA) where: Base-Base interactions energy: -499.677 where: short stacking energy: -224.912 Base-Backbone interact. energy: -0.369 local terms energy: -231.186961 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -647.291792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.291792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.291792 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -188.099 Base-Backbone interact. energy: -0.473 local terms energy: -223.797147 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -601.142324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142324 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -154.495 Base-Backbone interact. energy: 0.308 local terms energy: -209.884719 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -40.906 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.198383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.198383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198383 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.717 local terms energy: -187.226179 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -603.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915468 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -176.753 Base-Backbone interact. energy: 2.800 local terms energy: -207.491345 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -438.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406239 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -132.151 Base-Backbone interact. energy: 4.423 local terms energy: -143.546962 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -376.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030839 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -108.226 Base-Backbone interact. energy: -0.683 local terms energy: -157.145806 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -805.946320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.946320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.946320 (E_RNA) where: Base-Base interactions energy: -546.739 where: short stacking energy: -241.820 Base-Backbone interact. energy: -0.674 local terms energy: -258.532907 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -749.901400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.901400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.901400 (E_RNA) where: Base-Base interactions energy: -518.341 where: short stacking energy: -222.869 Base-Backbone interact. energy: -0.583 local terms energy: -230.977842 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -30.080 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -764.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.721127 (E_RNA) where: Base-Base interactions energy: -529.675 where: short stacking energy: -238.693 Base-Backbone interact. energy: -0.789 local terms energy: -234.257568 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -721.391446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.391446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.391446 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -210.158 Base-Backbone interact. energy: -0.760 local terms energy: -228.475716 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -65.304 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -649.618115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.618115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.618115 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -189.964 Base-Backbone interact. energy: 1.558 local terms energy: -214.624134 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -599.601105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.601105 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.536 local terms energy: -208.854492 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -600.565713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565713 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -161.997 Base-Backbone interact. energy: -1.361 local terms energy: -185.616093 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -40.516 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: 288 Temperature: 1.250000 Total energy: -534.243626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243626 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.795 local terms energy: -189.239540 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -39.996 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -433.681306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.681306 (E_RNA) where: Base-Base interactions energy: -269.835 where: short stacking energy: -132.093 Base-Backbone interact. energy: -1.087 local terms energy: -162.759472 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -21.332 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -365.331035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.331035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331035 (E_RNA) where: Base-Base interactions energy: -212.520 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.003 local terms energy: -152.808565 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -808.295512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.295512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.295512 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -257.576 Base-Backbone interact. energy: -0.147 local terms energy: -243.564806 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -72.787 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -784.950249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.950249 (E_RNA) where: Base-Base interactions energy: -541.426 where: short stacking energy: -238.860 Base-Backbone interact. energy: -0.284 local terms energy: -243.240632 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -754.909734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.909734 (E_RNA) where: Base-Base interactions energy: -523.422 where: short stacking energy: -222.629 Base-Backbone interact. energy: -1.716 local terms energy: -229.771905 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -59.719 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: 289 Temperature: 1.050000 Total energy: -735.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.888066 (E_RNA) where: Base-Base interactions energy: -507.314 where: short stacking energy: -222.380 Base-Backbone interact. energy: -0.841 local terms energy: -227.733122 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -650.730136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.730136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.730136 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -185.978 Base-Backbone interact. energy: -0.626 local terms energy: -215.036971 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -50.629 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -637.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.148720 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -189.909 Base-Backbone interact. energy: 0.466 local terms energy: -208.863785 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -23.235 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -545.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478579 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.899 local terms energy: -170.870423 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -34.703 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -533.001889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001889 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.848 local terms energy: -176.774466 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -39.661 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -445.693371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.693371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.693371 (E_RNA) where: Base-Base interactions energy: -279.263 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.676 local terms energy: -165.755120 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -326.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684980 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -104.302 Base-Backbone interact. energy: 3.606 local terms energy: -124.363449 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -807.655873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.655873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.655873 (E_RNA) where: Base-Base interactions energy: -558.735 where: short stacking energy: -238.290 Base-Backbone interact. energy: -0.448 local terms energy: -248.472891 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -803.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.270501 (E_RNA) where: Base-Base interactions energy: -547.949 where: short stacking energy: -246.897 Base-Backbone interact. energy: -0.150 local terms energy: -255.171885 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -76.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -752.908016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.908016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.908016 (E_RNA) where: Base-Base interactions energy: -520.544 where: short stacking energy: -223.462 Base-Backbone interact. energy: -0.259 local terms energy: -232.105011 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -750.304608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.304608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.304608 (E_RNA) where: Base-Base interactions energy: -524.482 where: short stacking energy: -211.188 Base-Backbone interact. energy: -1.567 local terms energy: -224.255572 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -647.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.370645 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -204.949 Base-Backbone interact. energy: 1.004 local terms energy: -205.767318 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -29.419 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -622.464500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.464500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.464500 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -196.513 Base-Backbone interact. energy: 0.981 local terms energy: -215.369711 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -61.702 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: 290 Temperature: 1.200000 Total energy: -545.527930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527930 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -163.348 Base-Backbone interact. energy: 0.058 local terms energy: -181.808253 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -572.220155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.220155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220155 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -175.036 Base-Backbone interact. energy: -1.941 local terms energy: -188.794580 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -364.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.176065 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -115.581 Base-Backbone interact. energy: 1.232 local terms energy: -126.274631 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -450.963465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.963465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.963465 (E_RNA) where: Base-Base interactions energy: -294.078 where: short stacking energy: -121.018 Base-Backbone interact. energy: -1.395 local terms energy: -155.490813 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -805.649630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.649630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.649630 (E_RNA) where: Base-Base interactions energy: -552.311 where: short stacking energy: -243.514 Base-Backbone interact. energy: 0.008 local terms energy: -253.346304 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -76.400 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -797.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.140434 (E_RNA) where: Base-Base interactions energy: -549.548 where: short stacking energy: -260.042 Base-Backbone interact. energy: -0.899 local terms energy: -246.693682 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -720.597551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.597551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.597551 (E_RNA) where: Base-Base interactions energy: -486.435 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.310 local terms energy: -233.852299 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -723.281747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.281747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.281747 (E_RNA) where: Base-Base interactions energy: -511.677 where: short stacking energy: -212.186 Base-Backbone interact. energy: -1.309 local terms energy: -210.296042 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -646.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.688224 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -202.644 Base-Backbone interact. energy: 0.639 local terms energy: -224.371618 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -605.847550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847550 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -188.525 Base-Backbone interact. energy: -0.395 local terms energy: -207.487842 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.361 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: 291 Temperature: 1.200000 Total energy: -554.392311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392311 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.380 local terms energy: -193.690225 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -533.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449430 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.605 local terms energy: -177.689072 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -384.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965436 (E_RNA) where: Base-Base interactions energy: -236.335 where: short stacking energy: -112.922 Base-Backbone interact. energy: 1.536 local terms energy: -150.166102 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -411.358918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.358918 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -107.705 Base-Backbone interact. energy: -0.281 local terms energy: -143.844267 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -820.438825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.438825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.438825 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -253.408 Base-Backbone interact. energy: -0.605 local terms energy: -257.283013 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -780.721495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.721495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.721495 (E_RNA) where: Base-Base interactions energy: -533.286 where: short stacking energy: -218.345 Base-Backbone interact. energy: -0.441 local terms energy: -246.994745 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -70.975 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -757.002771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.002771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.002771 (E_RNA) where: Base-Base interactions energy: -525.044 where: short stacking energy: -222.731 Base-Backbone interact. energy: -1.606 local terms energy: -230.352803 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -60.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -716.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.167292 (E_RNA) where: Base-Base interactions energy: -477.542 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.557 local terms energy: -238.068181 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -59.335 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -644.521069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.521069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.521069 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -194.406 Base-Backbone interact. energy: -0.312 local terms energy: -197.404340 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -603.754832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.754832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754832 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -166.139 Base-Backbone interact. energy: 1.480 local terms energy: -206.020025 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -548.274765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274765 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.633 local terms energy: -188.278049 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -32.827 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -560.066301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066301 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -171.379 Base-Backbone interact. energy: -1.109 local terms energy: -197.118676 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.651 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -361.603600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603600 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.763 local terms energy: -143.394706 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -271.474507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.474507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.474507 (E_RNA) where: Base-Base interactions energy: -122.725 where: short stacking energy: -72.470 Base-Backbone interact. energy: 0.353 local terms energy: -149.103184 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -814.868708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.868708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.868708 (E_RNA) where: Base-Base interactions energy: -559.149 where: short stacking energy: -252.495 Base-Backbone interact. energy: -0.602 local terms energy: -255.116878 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -70.959 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -784.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.648952 (E_RNA) where: Base-Base interactions energy: -546.123 where: short stacking energy: -240.552 Base-Backbone interact. energy: -0.112 local terms energy: -238.413880 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -770.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.273876 (E_RNA) where: Base-Base interactions energy: -544.103 where: short stacking energy: -239.120 Base-Backbone interact. energy: 1.815 local terms energy: -227.985236 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -709.400734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.400734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.400734 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -221.987 Base-Backbone interact. energy: 0.365 local terms energy: -214.348158 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -647.386279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.386279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.386279 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.464 local terms energy: -200.549203 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -23.171 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -594.199098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199098 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -180.347 Base-Backbone interact. energy: 2.350 local terms energy: -200.427895 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -541.464659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464659 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.736 local terms energy: -185.944558 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -33.390 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -537.765906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.765906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765906 (E_RNA) where: Base-Base interactions energy: -353.524 where: short stacking energy: -171.352 Base-Backbone interact. energy: -1.390 local terms energy: -182.852258 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -426.861139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.861139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.861139 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -125.064 Base-Backbone interact. energy: 1.152 local terms energy: -167.590563 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -298.298698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.298698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298698 (E_RNA) where: Base-Base interactions energy: -155.824 where: short stacking energy: -100.421 Base-Backbone interact. energy: 3.747 local terms energy: -146.222022 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -797.419601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.419601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.419601 (E_RNA) where: Base-Base interactions energy: -558.130 where: short stacking energy: -242.689 Base-Backbone interact. energy: -1.106 local terms energy: -238.184461 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -64.353 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -794.591432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.591432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.591432 (E_RNA) where: Base-Base interactions energy: -539.853 where: short stacking energy: -240.634 Base-Backbone interact. energy: -0.144 local terms energy: -254.594425 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -70.048 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -759.162973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.162973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.162973 (E_RNA) where: Base-Base interactions energy: -517.047 where: short stacking energy: -219.067 Base-Backbone interact. energy: 0.717 local terms energy: -242.832379 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -59.539 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -672.436471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.436471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.436471 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -212.371 Base-Backbone interact. energy: -0.220 local terms energy: -222.733241 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -63.769 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -647.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.465908 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -175.747 Base-Backbone interact. energy: -1.134 local terms energy: -208.382700 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.146 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -595.198297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198297 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -169.077 Base-Backbone interact. energy: -1.246 local terms energy: -205.609031 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -48.499 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: 294 Temperature: 1.200000 Total energy: -575.380896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380896 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -189.007 Base-Backbone interact. energy: -0.135 local terms energy: -200.528433 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -534.039480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.039480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.039480 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -151.080 Base-Backbone interact. energy: 0.374 local terms energy: -169.311720 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -417.352533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.352533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.352533 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -136.616 Base-Backbone interact. energy: 0.328 local terms energy: -169.431542 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -290.888545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.888545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.888545 (E_RNA) where: Base-Base interactions energy: -155.867 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.477 local terms energy: -134.544786 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -797.127776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.127776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.127776 (E_RNA) where: Base-Base interactions energy: -558.025 where: short stacking energy: -240.082 Base-Backbone interact. energy: -2.005 local terms energy: -237.098088 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -806.452837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.452837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.452837 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -247.780 Base-Backbone interact. energy: -0.047 local terms energy: -264.852690 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -753.414316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.414316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.414316 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -226.637 Base-Backbone interact. energy: -1.429 local terms energy: -214.073142 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -54.913 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -659.057098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.057098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.057098 (E_RNA) where: Base-Base interactions energy: -456.872 where: short stacking energy: -208.512 Base-Backbone interact. energy: -1.837 local terms energy: -200.347133 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -54.523 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -650.365857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.365857 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -184.496 Base-Backbone interact. energy: 0.873 local terms energy: -225.292342 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -57.702 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -630.805077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.805077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.805077 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -185.547 Base-Backbone interact. energy: 1.088 local terms energy: -197.471126 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -558.766189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766189 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.576 local terms energy: -194.204977 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -528.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178788 (E_RNA) where: Base-Base interactions energy: -349.028 where: short stacking energy: -174.393 Base-Backbone interact. energy: 0.937 local terms energy: -180.087204 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -31.236 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -370.840375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840375 (E_RNA) where: Base-Base interactions energy: -208.893 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.749 local terms energy: -161.198034 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -18.179 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -281.396680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.396680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.396680 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.903 local terms energy: -121.928649 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -1.209 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -805.886397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.886397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.886397 (E_RNA) where: Base-Base interactions energy: -574.195 where: short stacking energy: -241.397 Base-Backbone interact. energy: -0.242 local terms energy: -231.449388 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -756.980146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.980146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.980146 (E_RNA) where: Base-Base interactions energy: -520.039 where: short stacking energy: -237.643 Base-Backbone interact. energy: -0.417 local terms energy: -236.524364 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -64.670 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -739.734548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.734548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.734548 (E_RNA) where: Base-Base interactions energy: -519.068 where: short stacking energy: -226.202 Base-Backbone interact. energy: -0.707 local terms energy: -219.959649 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -672.316143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.316143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.316143 (E_RNA) where: Base-Base interactions energy: -453.010 where: short stacking energy: -203.750 Base-Backbone interact. energy: -0.090 local terms energy: -219.216733 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -59.807 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -652.147937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.147937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.147937 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -187.044 Base-Backbone interact. energy: 0.015 local terms energy: -231.621012 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -52.284 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -597.825603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825603 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -175.485 Base-Backbone interact. energy: -1.244 local terms energy: -206.617037 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -24.767 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -542.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791057 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.045 local terms energy: -186.436188 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -41.380 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -504.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035014 (E_RNA) where: Base-Base interactions energy: -345.228 where: short stacking energy: -146.809 Base-Backbone interact. energy: 0.117 local terms energy: -158.924192 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -28.985 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -300.005711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.005711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.005711 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -86.154 Base-Backbone interact. energy: 0.955 local terms energy: -135.547526 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -404.421177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.421177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.421177 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -105.899 Base-Backbone interact. energy: 1.179 local terms energy: -170.816072 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -23.065 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -809.799788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.799788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.799788 (E_RNA) where: Base-Base interactions energy: -544.761 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.372 local terms energy: -264.666140 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -74.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -750.640505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.640505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.640505 (E_RNA) where: Base-Base interactions energy: -512.587 where: short stacking energy: -222.644 Base-Backbone interact. energy: 2.890 local terms energy: -240.943532 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -752.987452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.987452 (E_RNA) where: Base-Base interactions energy: -515.921 where: short stacking energy: -220.810 Base-Backbone interact. energy: 1.970 local terms energy: -239.036468 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -678.720958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.720958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.720958 (E_RNA) where: Base-Base interactions energy: -452.928 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.796 local terms energy: -224.996638 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -669.984342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.984342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.984342 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -195.247 Base-Backbone interact. energy: -0.193 local terms energy: -215.867160 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -54.506 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -540.993211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993211 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.230 local terms energy: -193.980819 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -594.353952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353952 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.130 local terms energy: -187.767825 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -43.269 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -511.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.854973 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -150.495 Base-Backbone interact. energy: 1.636 local terms energy: -161.566931 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -330.959225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.959225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.959225 (E_RNA) where: Base-Base interactions energy: -221.810 where: short stacking energy: -94.750 Base-Backbone interact. energy: 1.193 local terms energy: -110.342548 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -366.346647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346647 (E_RNA) where: Base-Base interactions energy: -227.193 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.113 local terms energy: -139.040854 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -820.356796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.356796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.356796 (E_RNA) where: Base-Base interactions energy: -556.322 where: short stacking energy: -252.619 Base-Backbone interact. energy: -0.040 local terms energy: -263.994339 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -770.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.713053 (E_RNA) where: Base-Base interactions energy: -524.920 where: short stacking energy: -220.393 Base-Backbone interact. energy: -1.419 local terms energy: -244.373381 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -756.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.387425 (E_RNA) where: Base-Base interactions energy: -537.690 where: short stacking energy: -228.737 Base-Backbone interact. energy: 3.454 local terms energy: -222.151269 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -63.348 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -683.141585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.141585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.141585 (E_RNA) where: Base-Base interactions energy: -461.278 where: short stacking energy: -215.363 Base-Backbone interact. energy: -1.852 local terms energy: -220.011659 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -65.242 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -668.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.102268 (E_RNA) where: Base-Base interactions energy: -457.615 where: short stacking energy: -202.148 Base-Backbone interact. energy: -1.507 local terms energy: -208.979907 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -26.758 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -552.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329768 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.284 local terms energy: -176.183713 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.521843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521843 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -156.254 Base-Backbone interact. energy: -1.783 local terms energy: -204.332384 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -567.299402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299402 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.083 local terms energy: -195.087348 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -408.355095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.355095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.355095 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -125.541 Base-Backbone interact. energy: 7.215 local terms energy: -168.236613 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -354.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486388 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -96.784 Base-Backbone interact. energy: 0.401 local terms energy: -152.770581 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -18.442 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -811.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.276644 (E_RNA) where: Base-Base interactions energy: -553.235 where: short stacking energy: -240.742 Base-Backbone interact. energy: -0.259 local terms energy: -257.782607 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -71.324 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -773.790124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.790124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.790124 (E_RNA) where: Base-Base interactions energy: -529.929 where: short stacking energy: -225.650 Base-Backbone interact. energy: -0.654 local terms energy: -243.207363 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -739.668681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.668681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.668681 (E_RNA) where: Base-Base interactions energy: -517.111 where: short stacking energy: -219.496 Base-Backbone interact. energy: 0.185 local terms energy: -222.742228 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -702.100757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.100757 (E_RNA) where: Base-Base interactions energy: -475.540 where: short stacking energy: -209.282 Base-Backbone interact. energy: -0.133 local terms energy: -226.427660 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -29.043 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -669.830654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.830654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.830654 (E_RNA) where: Base-Base interactions energy: -447.742 where: short stacking energy: -206.044 Base-Backbone interact. energy: -0.489 local terms energy: -221.599854 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -56.113 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -595.360683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360683 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -184.866 Base-Backbone interact. energy: 0.332 local terms energy: -188.245691 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -530.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837050 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -183.756 Base-Backbone interact. energy: 2.183 local terms energy: -175.296447 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -520.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.222572 (E_RNA) where: Base-Base interactions energy: -339.511 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.747 local terms energy: -179.963955 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -35.670 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -403.634200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.634200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.634200 (E_RNA) where: Base-Base interactions energy: -236.666 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.184 local terms energy: -166.784386 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -368.740423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.740423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.740423 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.616 local terms energy: -124.834500 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -16.550 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -796.234570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.234570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.234570 (E_RNA) where: Base-Base interactions energy: -550.253 where: short stacking energy: -239.251 Base-Backbone interact. energy: -0.320 local terms energy: -245.660760 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -802.580247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.580247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.580247 (E_RNA) where: Base-Base interactions energy: -546.481 where: short stacking energy: -233.939 Base-Backbone interact. energy: -0.466 local terms energy: -255.633494 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -73.419 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -743.783424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.783424 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -218.654 Base-Backbone interact. energy: -0.532 local terms energy: -235.807856 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -60.961 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -689.166421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.166421 (E_RNA) where: Base-Base interactions energy: -482.451 where: short stacking energy: -213.837 Base-Backbone interact. energy: -0.269 local terms energy: -206.446865 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -62.194 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -667.059598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.059598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.059598 (E_RNA) where: Base-Base interactions energy: -448.703 where: short stacking energy: -200.869 Base-Backbone interact. energy: -0.338 local terms energy: -218.019295 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -58.136 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: 300 Temperature: 1.150000 Total energy: -576.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578582 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -171.862 Base-Backbone interact. energy: 1.954 local terms energy: -210.053695 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -544.031669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031669 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -173.066 Base-Backbone interact. energy: 0.093 local terms energy: -186.005950 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -547.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562927 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -141.514 Base-Backbone interact. energy: 0.456 local terms energy: -176.403894 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -385.684332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.684332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684332 (E_RNA) where: Base-Base interactions energy: -226.180 where: short stacking energy: -115.664 Base-Backbone interact. energy: -0.455 local terms energy: -159.049695 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -361.826513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.826513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.826513 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -104.556 Base-Backbone interact. energy: -1.184 local terms energy: -157.594218 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -30.889 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -807.657315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.657315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.657315 (E_RNA) where: Base-Base interactions energy: -545.187 where: short stacking energy: -249.027 Base-Backbone interact. energy: 2.010 local terms energy: -264.479431 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -75.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -770.816643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.816643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.816643 (E_RNA) where: Base-Base interactions energy: -536.110 where: short stacking energy: -232.528 Base-Backbone interact. energy: 0.945 local terms energy: -235.651338 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -790.204967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.204967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.204967 (E_RNA) where: Base-Base interactions energy: -541.552 where: short stacking energy: -245.689 Base-Backbone interact. energy: -1.161 local terms energy: -247.491356 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -76.898 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -689.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.207993 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -206.473 Base-Backbone interact. energy: -1.417 local terms energy: -214.825001 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -660.236849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.236849 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.255 local terms energy: -227.143418 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -57.009 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.215975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215975 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.761 local terms energy: -187.026028 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -499.111255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.111255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111255 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -137.933 Base-Backbone interact. energy: -1.011 local terms energy: -182.456700 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -383.816210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.816210 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.625 local terms energy: -159.873768 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -488.032773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032773 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -163.308 Base-Backbone interact. energy: 0.111 local terms energy: -155.365914 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -351.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.595367 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.722 local terms energy: -146.768275 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -807.051268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.051268 (E_RNA) where: Base-Base interactions energy: -567.208 where: short stacking energy: -252.133 Base-Backbone interact. energy: -0.849 local terms energy: -238.994322 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -65.829 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -759.010990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.010990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.010990 (E_RNA) where: Base-Base interactions energy: -529.692 where: short stacking energy: -226.436 Base-Backbone interact. energy: -1.219 local terms energy: -228.099883 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -62.142 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -786.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.769547 (E_RNA) where: Base-Base interactions energy: -548.956 where: short stacking energy: -245.065 Base-Backbone interact. energy: 2.142 local terms energy: -239.956205 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -684.428055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.428055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.428055 (E_RNA) where: Base-Base interactions energy: -465.391 where: short stacking energy: -210.949 Base-Backbone interact. energy: -0.943 local terms energy: -218.093749 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -654.091648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.091648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.091648 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -178.649 Base-Backbone interact. energy: -0.197 local terms energy: -221.274381 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -55.711 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -572.651932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651932 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.721 local terms energy: -194.021390 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -542.151845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.151845 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.097 local terms energy: -189.342187 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -429.054010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.054010 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.339 local terms energy: -156.542198 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -333.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.954682 (E_RNA) where: Base-Base interactions energy: -190.794 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.298 local terms energy: -142.862213 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -428.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694363 (E_RNA) where: Base-Base interactions energy: -272.558 where: short stacking energy: -126.514 Base-Backbone interact. energy: -1.016 local terms energy: -155.120155 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -809.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.790429 (E_RNA) where: Base-Base interactions energy: -560.941 where: short stacking energy: -248.707 Base-Backbone interact. energy: -2.276 local terms energy: -246.573681 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -803.589839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.589839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.589839 (E_RNA) where: Base-Base interactions energy: -555.704 where: short stacking energy: -251.466 Base-Backbone interact. energy: 0.278 local terms energy: -248.164055 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -72.769 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: 303 Temperature: 1.000000 Total energy: -743.820444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.820444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.820444 (E_RNA) where: Base-Base interactions energy: -504.800 where: short stacking energy: -213.773 Base-Backbone interact. energy: -1.401 local terms energy: -237.620194 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -60.485 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -686.303989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.303989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.303989 (E_RNA) where: Base-Base interactions energy: -456.450 where: short stacking energy: -206.845 Base-Backbone interact. energy: -1.068 local terms energy: -228.786244 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -58.164 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: 303 Temperature: 1.100000 Total energy: -650.699919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.699919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.699919 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -182.205 Base-Backbone interact. energy: -1.234 local terms energy: -201.624677 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.790 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: 303 Temperature: 1.150000 Total energy: -597.131033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131033 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -177.768 Base-Backbone interact. energy: -0.532 local terms energy: -190.063037 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -542.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952625 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -177.053 Base-Backbone interact. energy: -0.232 local terms energy: -174.844837 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -398.237067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237067 (E_RNA) where: Base-Base interactions energy: -228.690 where: short stacking energy: -106.884 Base-Backbone interact. energy: 1.616 local terms energy: -171.163247 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -301.085009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.085009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.085009 (E_RNA) where: Base-Base interactions energy: -150.848 where: short stacking energy: -64.267 Base-Backbone interact. energy: 2.569 local terms energy: -152.805798 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: 5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -410.467941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.467941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.467941 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -114.067 Base-Backbone interact. energy: 5.553 local terms energy: -167.394948 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -817.688413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.688413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.688413 (E_RNA) where: Base-Base interactions energy: -562.162 where: short stacking energy: -238.705 Base-Backbone interact. energy: -0.517 local terms energy: -255.009383 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -68.524 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -775.147725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.147725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.147725 (E_RNA) where: Base-Base interactions energy: -530.922 where: short stacking energy: -233.931 Base-Backbone interact. energy: -0.910 local terms energy: -243.315161 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -36.324 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -754.127649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.127649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.127649 (E_RNA) where: Base-Base interactions energy: -518.935 where: short stacking energy: -216.892 Base-Backbone interact. energy: -1.353 local terms energy: -233.840387 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -59.387 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -670.380448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.380448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.380448 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -212.368 Base-Backbone interact. energy: -0.100 local terms energy: -222.913288 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -58.554 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -656.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.421532 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -180.657 Base-Backbone interact. energy: -0.131 local terms energy: -207.113820 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -590.706964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706964 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.898 local terms energy: -199.791849 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -42.716 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: 304 Temperature: 1.200000 Total energy: -544.195476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195476 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.182 local terms energy: -202.846381 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -42.587 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -443.069711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.069711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.069711 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -126.540 Base-Backbone interact. energy: -1.083 local terms energy: -156.670455 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -372.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.653920 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -115.333 Base-Backbone interact. energy: 0.890 local terms energy: -156.971744 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -298.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.697409 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -91.643 Base-Backbone interact. energy: -1.072 local terms energy: -146.816444 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -831.501080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.501080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.501080 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -243.289 Base-Backbone interact. energy: -0.265 local terms energy: -259.239314 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -771.270346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.270346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.270346 (E_RNA) where: Base-Base interactions energy: -530.354 where: short stacking energy: -229.295 Base-Backbone interact. energy: -0.830 local terms energy: -240.087278 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -58.765 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -778.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.868489 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -224.595 Base-Backbone interact. energy: -1.230 local terms energy: -231.790716 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -678.858631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.858631 (E_RNA) where: Base-Base interactions energy: -462.552 where: short stacking energy: -199.771 Base-Backbone interact. energy: -1.575 local terms energy: -214.732058 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -51.352 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -656.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.267912 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -202.490 Base-Backbone interact. energy: -0.369 local terms energy: -215.952499 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -29.226 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.355865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355865 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -177.280 Base-Backbone interact. energy: -2.073 local terms energy: -189.400456 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -526.296995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.296995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296995 (E_RNA) where: Base-Base interactions energy: -339.588 where: short stacking energy: -151.120 Base-Backbone interact. energy: -1.387 local terms energy: -185.321783 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -41.260 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -433.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.490112 (E_RNA) where: Base-Base interactions energy: -262.823 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.161 local terms energy: -170.506214 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -334.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.146706 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.814 local terms energy: -139.216451 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -296.388862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388862 (E_RNA) where: Base-Base interactions energy: -160.569 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.087 local terms energy: -135.733066 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -818.857277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.857277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.857277 (E_RNA) where: Base-Base interactions energy: -556.944 where: short stacking energy: -254.487 Base-Backbone interact. energy: -0.237 local terms energy: -261.676519 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -758.282928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.282928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.282928 (E_RNA) where: Base-Base interactions energy: -541.634 where: short stacking energy: -225.041 Base-Backbone interact. energy: -1.114 local terms energy: -215.535611 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -52.797 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: 306 Temperature: 1.000000 Total energy: -725.294849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.294849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.294849 (E_RNA) where: Base-Base interactions energy: -484.712 where: short stacking energy: -225.267 Base-Backbone interact. energy: -0.840 local terms energy: -239.742311 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -62.138 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -747.133525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.133525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.133525 (E_RNA) where: Base-Base interactions energy: -527.830 where: short stacking energy: -223.813 Base-Backbone interact. energy: -0.578 local terms energy: -218.725351 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -696.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.887891 (E_RNA) where: Base-Base interactions energy: -480.188 where: short stacking energy: -198.373 Base-Backbone interact. energy: -0.419 local terms energy: -216.280934 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -33.599 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -581.883609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883609 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -168.158 Base-Backbone interact. energy: -1.413 local terms energy: -197.052130 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -42.073 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -510.172633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172633 (E_RNA) where: Base-Base interactions energy: -351.243 where: short stacking energy: -148.914 Base-Backbone interact. energy: -1.643 local terms energy: -157.286772 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -423.425869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.425869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.425869 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -122.314 Base-Backbone interact. energy: 1.978 local terms energy: -171.191536 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -315.859694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859694 (E_RNA) where: Base-Base interactions energy: -172.481 where: short stacking energy: -82.962 Base-Backbone interact. energy: 0.282 local terms energy: -143.661516 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -314.784338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.784338 (E_RNA) where: Base-Base interactions energy: -180.884 where: short stacking energy: -90.727 Base-Backbone interact. energy: -1.414 local terms energy: -132.486781 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -803.402317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.402317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.402317 (E_RNA) where: Base-Base interactions energy: -550.958 where: short stacking energy: -237.022 Base-Backbone interact. energy: -0.763 local terms energy: -251.681416 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -763.612281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.612281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.612281 (E_RNA) where: Base-Base interactions energy: -546.309 where: short stacking energy: -235.793 Base-Backbone interact. energy: -1.569 local terms energy: -215.734653 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -707.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.656263 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -220.326 Base-Backbone interact. energy: -1.176 local terms energy: -243.246745 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -722.411354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.411354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.411354 (E_RNA) where: Base-Base interactions energy: -496.842 where: short stacking energy: -222.116 Base-Backbone interact. energy: -0.892 local terms energy: -224.677119 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -56.062 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -697.356993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.356993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.356993 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -194.606 Base-Backbone interact. energy: -0.939 local terms energy: -224.564918 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -55.887 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -600.812113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812113 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -189.509 Base-Backbone interact. energy: -0.515 local terms energy: -200.806641 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -543.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.124221 (E_RNA) where: Base-Base interactions energy: -359.578 where: short stacking energy: -152.622 Base-Backbone interact. energy: 1.599 local terms energy: -185.144854 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -426.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.412425 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -139.130 Base-Backbone interact. energy: -2.118 local terms energy: -151.598031 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -331.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.143561 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.424 local terms energy: -139.648188 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -7.779 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -284.989213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.989213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989213 (E_RNA) where: Base-Base interactions energy: -146.810 where: short stacking energy: -65.981 Base-Backbone interact. energy: -1.104 local terms energy: -137.075788 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -0.593 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -816.627791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.627791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.627791 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -255.493 Base-Backbone interact. energy: -0.360 local terms energy: -255.600249 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -772.990610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.990610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.990610 (E_RNA) where: Base-Base interactions energy: -530.773 where: short stacking energy: -214.104 Base-Backbone interact. energy: -0.679 local terms energy: -241.538801 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -753.105600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.105600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.105600 (E_RNA) where: Base-Base interactions energy: -533.817 where: short stacking energy: -227.139 Base-Backbone interact. energy: -2.321 local terms energy: -216.967795 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -58.884 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: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -690.658469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.658469 (E_RNA) where: Base-Base interactions energy: -459.515 where: short stacking energy: -217.989 Base-Backbone interact. energy: -0.033 local terms energy: -231.110969 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -681.857446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.857446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.857446 (E_RNA) where: Base-Base interactions energy: -474.190 where: short stacking energy: -214.510 Base-Backbone interact. energy: -0.700 local terms energy: -206.967000 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -572.285151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285151 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -169.386 Base-Backbone interact. energy: 0.009 local terms energy: -180.615179 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -544.916344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916344 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.065 local terms energy: -196.530665 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.557 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: 308 Temperature: 1.250000 Total energy: -396.701035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701035 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -110.388 Base-Backbone interact. energy: 0.207 local terms energy: -152.639501 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -390.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.658935 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -101.324 Base-Backbone interact. energy: 0.529 local terms energy: -155.725873 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -289.435937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.435937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435937 (E_RNA) where: Base-Base interactions energy: -156.491 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.486 local terms energy: -132.458596 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -825.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.484973 (E_RNA) where: Base-Base interactions energy: -565.682 where: short stacking energy: -262.506 Base-Backbone interact. energy: -0.631 local terms energy: -259.171873 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -770.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.206294 (E_RNA) where: Base-Base interactions energy: -536.779 where: short stacking energy: -238.537 Base-Backbone interact. energy: -0.975 local terms energy: -232.453050 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -775.762158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.762158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.762158 (E_RNA) where: Base-Base interactions energy: -536.582 where: short stacking energy: -211.081 Base-Backbone interact. energy: -0.976 local terms energy: -238.204669 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -54.485 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -694.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.079170 (E_RNA) where: Base-Base interactions energy: -480.551 where: short stacking energy: -207.421 Base-Backbone interact. energy: -0.921 local terms energy: -212.607981 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -55.519 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -656.128075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.128075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.128075 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -196.482 Base-Backbone interact. energy: -0.523 local terms energy: -222.635885 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -546.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930780 (E_RNA) where: Base-Base interactions energy: -356.043 where: short stacking energy: -153.706 Base-Backbone interact. energy: 1.331 local terms energy: -192.218726 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -32.646 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -578.650697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650697 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -170.214 Base-Backbone interact. energy: 0.995 local terms energy: -188.573987 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -371.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.162607 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -103.117 Base-Backbone interact. energy: 0.916 local terms energy: -166.793605 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -14.832 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -397.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.411366 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.995 local terms energy: -145.294827 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.158 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -316.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.093291 (E_RNA) where: Base-Base interactions energy: -156.124 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.277 local terms energy: -159.692398 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -824.292576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.292576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.292576 (E_RNA) where: Base-Base interactions energy: -568.629 where: short stacking energy: -264.862 Base-Backbone interact. energy: 0.910 local terms energy: -256.573358 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -70.804 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: 310 Temperature: 0.950000 Total energy: -773.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161435 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -240.254 Base-Backbone interact. energy: -2.153 local terms energy: -241.891873 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -721.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.771243 (E_RNA) where: Base-Base interactions energy: -492.018 where: short stacking energy: -204.511 Base-Backbone interact. energy: -1.271 local terms energy: -228.482198 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -51.640 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -727.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.611959 (E_RNA) where: Base-Base interactions energy: -517.722 where: short stacking energy: -201.871 Base-Backbone interact. energy: -1.644 local terms energy: -208.245068 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -641.756830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.756830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.756830 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -202.449 Base-Backbone interact. energy: 0.228 local terms energy: -202.804396 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.379 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -521.786313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786313 (E_RNA) where: Base-Base interactions energy: -334.993 where: short stacking energy: -153.754 Base-Backbone interact. energy: -1.697 local terms energy: -185.097005 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.113931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113931 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -158.885 Base-Backbone interact. energy: 0.411 local terms energy: -177.143592 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -375.674923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674923 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -105.893 Base-Backbone interact. energy: -0.378 local terms energy: -164.269750 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -380.331175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.331175 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -103.459 Base-Backbone interact. energy: 1.355 local terms energy: -166.729871 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -315.641121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.641121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.641121 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.548 local terms energy: -167.998011 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -816.008043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.008043 (E_RNA) where: Base-Base interactions energy: -550.991 where: short stacking energy: -252.587 Base-Backbone interact. energy: -0.102 local terms energy: -264.914226 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -76.795 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -769.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.126445 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -237.931 Base-Backbone interact. energy: 0.108 local terms energy: -240.544692 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -736.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.498405 (E_RNA) where: Base-Base interactions energy: -513.342 where: short stacking energy: -220.915 Base-Backbone interact. energy: -0.271 local terms energy: -222.884899 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -712.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.195969 (E_RNA) where: Base-Base interactions energy: -480.297 where: short stacking energy: -200.718 Base-Backbone interact. energy: -2.050 local terms energy: -229.848630 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -618.759391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.759391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.759391 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -193.185 Base-Backbone interact. energy: -2.988 local terms energy: -183.744506 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.715 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -565.967839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967839 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.181 local terms energy: -193.793529 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -535.595191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595191 (E_RNA) where: Base-Base interactions energy: -358.099 where: short stacking energy: -173.751 Base-Backbone interact. energy: -1.202 local terms energy: -176.293944 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -366.883163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.883163 (E_RNA) where: Base-Base interactions energy: -223.364 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.624 local terms energy: -142.895672 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -21.509 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -370.017899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.017899 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -128.032 Base-Backbone interact. energy: 0.887 local terms energy: -146.333751 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -298.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.473604 (E_RNA) where: Base-Base interactions energy: -156.550 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.018 local terms energy: -141.905299 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -16.373 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -806.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.746606 (E_RNA) where: Base-Base interactions energy: -551.084 where: short stacking energy: -249.113 Base-Backbone interact. energy: -0.260 local terms energy: -255.402406 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -777.709369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.709369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.709369 (E_RNA) where: Base-Base interactions energy: -543.739 where: short stacking energy: -225.125 Base-Backbone interact. energy: -1.231 local terms energy: -232.740180 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -743.199126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.199126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.199126 (E_RNA) where: Base-Base interactions energy: -511.797 where: short stacking energy: -220.167 Base-Backbone interact. energy: 1.288 local terms energy: -232.691089 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -702.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.808563 (E_RNA) where: Base-Base interactions energy: -489.705 where: short stacking energy: -204.073 Base-Backbone interact. energy: -3.258 local terms energy: -209.845439 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -59.103 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: 312 Temperature: 1.100000 Total energy: -654.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.550599 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -211.104 Base-Backbone interact. energy: 0.010 local terms energy: -212.182101 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490860 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.616 local terms energy: -199.486923 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -28.850 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -536.957329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957329 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -174.743 Base-Backbone interact. energy: 1.414 local terms energy: -180.113616 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -405.413142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.413142 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.615 local terms energy: -154.332467 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -19.397 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -367.714949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.714949 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.770 local terms energy: -172.073394 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -33.861 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -298.681103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.681103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.681103 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.226 local terms energy: -139.753054 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -811.562170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.562170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.562170 (E_RNA) where: Base-Base interactions energy: -561.719 where: short stacking energy: -252.790 Base-Backbone interact. energy: -0.474 local terms energy: -249.368651 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -75.166 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -745.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.844013 (E_RNA) where: Base-Base interactions energy: -502.348 where: short stacking energy: -230.716 Base-Backbone interact. energy: 0.078 local terms energy: -243.573896 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -752.984791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.984791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.984791 (E_RNA) where: Base-Base interactions energy: -518.205 where: short stacking energy: -218.387 Base-Backbone interact. energy: -0.797 local terms energy: -233.982685 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -675.030043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030043 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -209.443 Base-Backbone interact. energy: -0.393 local terms energy: -228.798186 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -677.884277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.884277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.884277 (E_RNA) where: Base-Base interactions energy: -467.904 where: short stacking energy: -189.532 Base-Backbone interact. energy: -1.601 local terms energy: -208.379999 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -27.486 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -573.425243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425243 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -170.018 Base-Backbone interact. energy: 1.786 local terms energy: -203.040336 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -45.050 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: 313 Temperature: 1.200000 Total energy: -531.642894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642894 (E_RNA) where: Base-Base interactions energy: -343.872 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.847 local terms energy: -186.924559 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -40.016 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -444.402706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.402706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.402706 (E_RNA) where: Base-Base interactions energy: -276.483 where: short stacking energy: -116.839 Base-Backbone interact. energy: 0.508 local terms energy: -168.427692 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -19.769 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -305.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.547653 (E_RNA) where: Base-Base interactions energy: -144.717 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.189 local terms energy: -160.641963 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -287.891649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.891649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.891649 (E_RNA) where: Base-Base interactions energy: -154.630 where: short stacking energy: -83.052 Base-Backbone interact. energy: -1.226 local terms energy: -132.035511 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -815.086467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.086467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.086467 (E_RNA) where: Base-Base interactions energy: -563.677 where: short stacking energy: -251.547 Base-Backbone interact. energy: -0.454 local terms energy: -250.955376 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -68.379 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -772.212725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.212725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.212725 (E_RNA) where: Base-Base interactions energy: -521.323 where: short stacking energy: -234.193 Base-Backbone interact. energy: -1.124 local terms energy: -249.766124 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -32.457 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -729.413402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.413402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.413402 (E_RNA) where: Base-Base interactions energy: -496.874 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.606 local terms energy: -231.933149 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -61.099 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -655.508732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.508732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.508732 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.136 local terms energy: -225.131001 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -54.020 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -695.077967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.077967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.077967 (E_RNA) where: Base-Base interactions energy: -477.148 where: short stacking energy: -199.163 Base-Backbone interact. energy: -0.024 local terms energy: -217.905796 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.689177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689177 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -173.168 Base-Backbone interact. energy: 4.108 local terms energy: -180.674309 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -39.866 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -530.105714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.105714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105714 (E_RNA) where: Base-Base interactions energy: -344.069 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.449 local terms energy: -185.587620 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -43.601 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -456.398894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.398894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.398894 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.503 local terms energy: -194.915856 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -26.379 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: 314 Temperature: 1.300000 Total energy: -284.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.259927 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -81.229 Base-Backbone interact. energy: -1.106 local terms energy: -137.436016 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -286.975488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.975488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.975488 (E_RNA) where: Base-Base interactions energy: -153.022 where: short stacking energy: -85.734 Base-Backbone interact. energy: -1.228 local terms energy: -132.725447 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -6.803 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -811.382711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.382711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.382711 (E_RNA) where: Base-Base interactions energy: -553.891 where: short stacking energy: -247.148 Base-Backbone interact. energy: -0.202 local terms energy: -257.290378 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -779.686530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.686530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.686530 (E_RNA) where: Base-Base interactions energy: -536.243 where: short stacking energy: -239.531 Base-Backbone interact. energy: 0.580 local terms energy: -244.023252 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -66.767 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -739.887012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.887012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.887012 (E_RNA) where: Base-Base interactions energy: -502.138 where: short stacking energy: -231.279 Base-Backbone interact. energy: -0.717 local terms energy: -237.031986 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -703.957766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.957766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.957766 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.710 local terms energy: -223.277656 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -642.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532207 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -194.570 Base-Backbone interact. energy: -0.420 local terms energy: -206.175323 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.295174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.295174 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -154.983 Base-Backbone interact. energy: 0.116 local terms energy: -168.397830 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -529.181216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181216 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -168.778 Base-Backbone interact. energy: 3.798 local terms energy: -169.454120 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -5.851 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -450.547755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.547755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.547755 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.020 local terms energy: -190.519326 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -313.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.001673 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -93.712 Base-Backbone interact. energy: -1.260 local terms energy: -146.791704 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -309.011292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011292 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.704 local terms energy: -134.413244 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -834.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.770669 (E_RNA) where: Base-Base interactions energy: -573.399 where: short stacking energy: -256.313 Base-Backbone interact. energy: -0.442 local terms energy: -260.929243 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -785.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.798380 (E_RNA) where: Base-Base interactions energy: -534.867 where: short stacking energy: -252.567 Base-Backbone interact. energy: 1.247 local terms energy: -252.178804 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -747.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.519049 (E_RNA) where: Base-Base interactions energy: -519.955 where: short stacking energy: -229.522 Base-Backbone interact. energy: -0.241 local terms energy: -227.323225 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -705.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.578265 (E_RNA) where: Base-Base interactions energy: -480.093 where: short stacking energy: -208.258 Base-Backbone interact. energy: -1.942 local terms energy: -223.542620 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -59.662 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -643.748911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.748911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.748911 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -178.189 Base-Backbone interact. energy: 0.679 local terms energy: -212.394374 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -46.786 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981162 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -162.535 Base-Backbone interact. energy: -1.078 local terms energy: -183.689392 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -38.157 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -531.933175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933175 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.375 local terms energy: -205.379102 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -447.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.318295 (E_RNA) where: Base-Base interactions energy: -280.519 where: short stacking energy: -144.850 Base-Backbone interact. energy: -1.475 local terms energy: -165.324423 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -27.838 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -314.256279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.256279 (E_RNA) where: Base-Base interactions energy: -166.165 where: short stacking energy: -90.289 Base-Backbone interact. energy: 0.983 local terms energy: -149.074806 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -4.614 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -298.127169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.127169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.127169 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.080 local terms energy: -141.547644 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -830.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.055181 (E_RNA) where: Base-Base interactions energy: -569.279 where: short stacking energy: -264.021 Base-Backbone interact. energy: 1.612 local terms energy: -262.388409 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -74.250 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -769.352924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.352924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.352924 (E_RNA) where: Base-Base interactions energy: -534.277 where: short stacking energy: -242.017 Base-Backbone interact. energy: -1.041 local terms energy: -234.034808 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -37.478 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -754.390951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.390951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.390951 (E_RNA) where: Base-Base interactions energy: -516.733 where: short stacking energy: -218.928 Base-Backbone interact. energy: -2.508 local terms energy: -235.149712 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -65.276 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -711.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.638755 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -204.818 Base-Backbone interact. energy: -1.037 local terms energy: -231.771486 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -657.660453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.660453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.660453 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -183.026 Base-Backbone interact. energy: -1.342 local terms energy: -211.940389 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479935 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -169.332 Base-Backbone interact. energy: -1.646 local terms energy: -214.613260 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.319963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319963 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -150.987 Base-Backbone interact. energy: -1.856 local terms energy: -184.258946 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -35.182 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -431.715349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.715349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.715349 (E_RNA) where: Base-Base interactions energy: -269.298 where: short stacking energy: -124.271 Base-Backbone interact. energy: 0.472 local terms energy: -162.889701 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -327.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.221738 (E_RNA) where: Base-Base interactions energy: -173.028 where: short stacking energy: -93.920 Base-Backbone interact. energy: 1.806 local terms energy: -155.999615 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -288.209370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.209370 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -94.132 Base-Backbone interact. energy: 1.658 local terms energy: -135.710494 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -2.483 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -829.052844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.052844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.052844 (E_RNA) where: Base-Base interactions energy: -572.399 where: short stacking energy: -245.763 Base-Backbone interact. energy: -0.911 local terms energy: -255.743239 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -70.249 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -776.513286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.513286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.513286 (E_RNA) where: Base-Base interactions energy: -528.123 where: short stacking energy: -227.653 Base-Backbone interact. energy: -1.161 local terms energy: -247.229952 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -734.112698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.112698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.112698 (E_RNA) where: Base-Base interactions energy: -524.778 where: short stacking energy: -207.282 Base-Backbone interact. energy: -3.555 local terms energy: -205.779957 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -732.967363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.967363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.967363 (E_RNA) where: Base-Base interactions energy: -494.767 where: short stacking energy: -213.037 Base-Backbone interact. energy: 0.937 local terms energy: -239.137910 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -651.588278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.588278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.588278 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -196.830 Base-Backbone interact. energy: -1.496 local terms energy: -210.771928 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -56.167 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.930376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930376 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.553 local terms energy: -195.306189 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -580.129481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129481 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -171.230 Base-Backbone interact. energy: 1.243 local terms energy: -185.439378 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -454.861227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861227 (E_RNA) where: Base-Base interactions energy: -282.229 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.605 local terms energy: -172.027966 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -339.017570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.017570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.017570 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -81.041 Base-Backbone interact. energy: 0.365 local terms energy: -167.977643 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -282.779784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.779784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.779784 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -78.377 Base-Backbone interact. energy: 0.763 local terms energy: -151.740744 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -823.853900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.853900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.853900 (E_RNA) where: Base-Base interactions energy: -569.932 where: short stacking energy: -253.824 Base-Backbone interact. energy: -0.072 local terms energy: -253.849329 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -70.448 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -755.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.577421 (E_RNA) where: Base-Base interactions energy: -528.301 where: short stacking energy: -198.100 Base-Backbone interact. energy: -1.008 local terms energy: -226.267821 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -57.499 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -762.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.561075 (E_RNA) where: Base-Base interactions energy: -517.102 where: short stacking energy: -234.498 Base-Backbone interact. energy: -0.780 local terms energy: -244.679057 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -732.766387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.766387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.766387 (E_RNA) where: Base-Base interactions energy: -514.432 where: short stacking energy: -201.117 Base-Backbone interact. energy: -0.956 local terms energy: -217.378400 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -662.423723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.423723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.423723 (E_RNA) where: Base-Base interactions energy: -461.525 where: short stacking energy: -197.678 Base-Backbone interact. energy: -0.680 local terms energy: -200.218175 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -595.038227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038227 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -174.440 Base-Backbone interact. energy: 0.090 local terms energy: -202.329881 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.558 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -574.749921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749921 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -188.767 Base-Backbone interact. energy: -1.153 local terms energy: -198.127306 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -40.182 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -461.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.977140 (E_RNA) where: Base-Base interactions energy: -287.002 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.584 local terms energy: -174.391435 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -28.563 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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -327.299542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299542 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -93.860 Base-Backbone interact. energy: -1.436 local terms energy: -149.253776 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -14.964 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: 319 Temperature: 1.350000 Total energy: -338.561148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.561148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.561148 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -108.690 Base-Backbone interact. energy: -2.155 local terms energy: -158.760630 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -829.757294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.757294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.757294 (E_RNA) where: Base-Base interactions energy: -566.661 where: short stacking energy: -256.006 Base-Backbone interact. energy: -0.021 local terms energy: -263.075578 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -77.858 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -754.359659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.359659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.359659 (E_RNA) where: Base-Base interactions energy: -516.041 where: short stacking energy: -225.382 Base-Backbone interact. energy: -1.089 local terms energy: -237.229449 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -58.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -759.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.324813 (E_RNA) where: Base-Base interactions energy: -539.265 where: short stacking energy: -225.884 Base-Backbone interact. energy: -2.072 local terms energy: -217.987595 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -32.931 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -738.855118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.855118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.855118 (E_RNA) where: Base-Base interactions energy: -517.018 where: short stacking energy: -230.998 Base-Backbone interact. energy: -0.885 local terms energy: -220.951729 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -65.137 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -665.212965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.212965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.212965 (E_RNA) where: Base-Base interactions energy: -455.436 where: short stacking energy: -185.017 Base-Backbone interact. energy: 0.268 local terms energy: -210.044734 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -588.412882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412882 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -178.555 Base-Backbone interact. energy: -1.144 local terms energy: -196.156700 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -550.807493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807493 (E_RNA) where: Base-Base interactions energy: -350.993 where: short stacking energy: -175.096 Base-Backbone interact. energy: -0.724 local terms energy: -199.090236 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -470.132415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.132415 (E_RNA) where: Base-Base interactions energy: -304.419 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.860 local terms energy: -164.853965 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -331.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.641264 (E_RNA) where: Base-Base interactions energy: -183.146 where: short stacking energy: -97.359 Base-Backbone interact. energy: 0.789 local terms energy: -149.284484 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -311.196873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196873 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -77.553 Base-Backbone interact. energy: 4.586 local terms energy: -142.754013 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -811.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.485991 (E_RNA) where: Base-Base interactions energy: -556.381 where: short stacking energy: -246.745 Base-Backbone interact. energy: -0.424 local terms energy: -254.681080 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -764.319409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.319409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.319409 (E_RNA) where: Base-Base interactions energy: -537.077 where: short stacking energy: -227.780 Base-Backbone interact. energy: -0.937 local terms energy: -226.305549 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -748.158037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.158037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.158037 (E_RNA) where: Base-Base interactions energy: -515.859 where: short stacking energy: -210.969 Base-Backbone interact. energy: -1.529 local terms energy: -230.769900 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -739.364387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.364387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.364387 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -221.710 Base-Backbone interact. energy: -0.140 local terms energy: -219.652392 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -62.792 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -653.292431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.292431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292431 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -188.521 Base-Backbone interact. energy: -0.542 local terms energy: -201.326756 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -24.681 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -594.669256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669256 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.428 local terms energy: -185.034818 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -52.190 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -553.505446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505446 (E_RNA) where: Base-Base interactions energy: -341.952 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.400 local terms energy: -211.153285 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.717737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.717737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717737 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -146.010 Base-Backbone interact. energy: 0.479 local terms energy: -177.671940 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -33.601 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -350.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238338 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.777 local terms energy: -151.764577 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -262.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.724044 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.769 local terms energy: -130.908307 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -819.769172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.769172 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -262.438 Base-Backbone interact. energy: -0.704 local terms energy: -269.514251 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -752.570925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.570925 (E_RNA) where: Base-Base interactions energy: -520.457 where: short stacking energy: -217.149 Base-Backbone interact. energy: -1.171 local terms energy: -230.943180 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -739.733060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.733060 (E_RNA) where: Base-Base interactions energy: -494.115 where: short stacking energy: -219.329 Base-Backbone interact. energy: -0.113 local terms energy: -245.504504 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -62.722 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -723.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.922105 (E_RNA) where: Base-Base interactions energy: -498.912 where: short stacking energy: -195.784 Base-Backbone interact. energy: -1.167 local terms energy: -223.843797 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -667.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.616391 (E_RNA) where: Base-Base interactions energy: -460.178 where: short stacking energy: -186.155 Base-Backbone interact. energy: 2.455 local terms energy: -209.893560 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -51.935 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -600.553424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553424 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -186.411 Base-Backbone interact. energy: -1.049 local terms energy: -205.958218 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -55.639 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: 322 Temperature: 1.200000 Total energy: -563.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840577 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.241 local terms energy: -211.288934 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -519.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304056 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.541 local terms energy: -165.435727 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -341.879993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.879993 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -105.771 Base-Backbone interact. energy: 0.483 local terms energy: -144.351201 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -229.443114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443114 (E_RNA) where: Base-Base interactions energy: -84.550 where: short stacking energy: -57.523 Base-Backbone interact. energy: -1.583 local terms energy: -143.309582 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -827.279824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.279824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.279824 (E_RNA) where: Base-Base interactions energy: -557.455 where: short stacking energy: -254.712 Base-Backbone interact. energy: -0.779 local terms energy: -269.045949 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -754.051614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.051614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.051614 (E_RNA) where: Base-Base interactions energy: -511.416 where: short stacking energy: -232.609 Base-Backbone interact. energy: -0.179 local terms energy: -242.456635 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -61.177 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -746.812604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.812604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.812604 (E_RNA) where: Base-Base interactions energy: -529.399 where: short stacking energy: -238.895 Base-Backbone interact. energy: -1.508 local terms energy: -215.905578 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -722.512718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.512718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.512718 (E_RNA) where: Base-Base interactions energy: -504.842 where: short stacking energy: -209.109 Base-Backbone interact. energy: 0.180 local terms energy: -217.851073 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -640.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.756407 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.527 local terms energy: -199.324190 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.555708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555708 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -176.055 Base-Backbone interact. energy: -1.136 local terms energy: -212.462364 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -33.045 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -586.410044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410044 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.528 local terms energy: -180.033923 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -44.776 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -450.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247451 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -127.188 Base-Backbone interact. energy: -0.176 local terms energy: -168.481931 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -23.883 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -360.815318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.815318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.815318 (E_RNA) where: Base-Base interactions energy: -222.884 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.914 local terms energy: -137.017398 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: 0.660 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -257.341892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.341892 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -55.574 Base-Backbone interact. energy: -2.003 local terms energy: -128.625569 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: 7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -816.836863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.836863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.836863 (E_RNA) where: Base-Base interactions energy: -565.740 where: short stacking energy: -252.128 Base-Backbone interact. energy: -0.008 local terms energy: -251.089546 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -75.820 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -738.432162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.432162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.432162 (E_RNA) where: Base-Base interactions energy: -509.650 where: short stacking energy: -213.130 Base-Backbone interact. energy: -0.691 local terms energy: -228.090597 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -55.957 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -744.557206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.557206 (E_RNA) where: Base-Base interactions energy: -516.845 where: short stacking energy: -210.214 Base-Backbone interact. energy: -1.407 local terms energy: -226.305221 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -752.397643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.397643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.397643 (E_RNA) where: Base-Base interactions energy: -520.906 where: short stacking energy: -214.219 Base-Backbone interact. energy: -1.313 local terms energy: -230.178404 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -66.450 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -653.002188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.002188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.002188 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -189.453 Base-Backbone interact. energy: -1.909 local terms energy: -213.169724 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.308 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -594.357904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357904 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -191.746 Base-Backbone interact. energy: 0.654 local terms energy: -209.569222 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -58.324 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: 324 Temperature: 1.200000 Total energy: -524.158442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158442 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -156.388 Base-Backbone interact. energy: 0.180 local terms energy: -178.062378 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -441.858449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858449 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.832 local terms energy: -163.728462 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -392.719777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.719777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.719777 (E_RNA) where: Base-Base interactions energy: -241.558 where: short stacking energy: -124.674 Base-Backbone interact. energy: -1.612 local terms energy: -149.549739 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -232.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214149 (E_RNA) where: Base-Base interactions energy: -92.399 where: short stacking energy: -54.529 Base-Backbone interact. energy: -0.124 local terms energy: -139.691099 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -813.447457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.447457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.447457 (E_RNA) where: Base-Base interactions energy: -559.555 where: short stacking energy: -259.370 Base-Backbone interact. energy: -0.477 local terms energy: -253.414997 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -75.150 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -758.577531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.577531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.577531 (E_RNA) where: Base-Base interactions energy: -523.569 where: short stacking energy: -220.436 Base-Backbone interact. energy: -1.002 local terms energy: -234.006209 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -741.360883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.360883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.360883 (E_RNA) where: Base-Base interactions energy: -510.445 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.485 local terms energy: -230.430967 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -36.858 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -756.804642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.804642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.804642 (E_RNA) where: Base-Base interactions energy: -529.310 where: short stacking energy: -215.807 Base-Backbone interact. energy: -0.799 local terms energy: -226.696243 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -655.275663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.275663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.275663 (E_RNA) where: Base-Base interactions energy: -455.912 where: short stacking energy: -182.108 Base-Backbone interact. energy: 0.709 local terms energy: -200.072664 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -45.243 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612623 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -179.871 Base-Backbone interact. energy: -0.866 local terms energy: -184.032314 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -529.102007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102007 (E_RNA) where: Base-Base interactions energy: -354.535 where: short stacking energy: -143.745 Base-Backbone interact. energy: 1.506 local terms energy: -176.072774 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -492.212668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.212668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.212668 (E_RNA) where: Base-Base interactions energy: -321.102 where: short stacking energy: -133.401 Base-Backbone interact. energy: -2.227 local terms energy: -168.883751 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -392.506072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.506072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.506072 (E_RNA) where: Base-Base interactions energy: -234.383 where: short stacking energy: -124.174 Base-Backbone interact. energy: 3.249 local terms energy: -161.373058 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -222.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.584013 (E_RNA) where: Base-Base interactions energy: -80.849 where: short stacking energy: -65.045 Base-Backbone interact. energy: 1.291 local terms energy: -143.026124 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: 6.140 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -815.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.209243 (E_RNA) where: Base-Base interactions energy: -562.175 where: short stacking energy: -253.351 Base-Backbone interact. energy: -0.212 local terms energy: -252.822363 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -757.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686648 (E_RNA) where: Base-Base interactions energy: -519.763 where: short stacking energy: -228.224 Base-Backbone interact. energy: -0.590 local terms energy: -237.333993 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -65.157 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -750.680588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.680588 (E_RNA) where: Base-Base interactions energy: -532.638 where: short stacking energy: -227.372 Base-Backbone interact. energy: -0.658 local terms energy: -217.384430 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -702.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.565996 (E_RNA) where: Base-Base interactions energy: -480.955 where: short stacking energy: -199.885 Base-Backbone interact. energy: -0.731 local terms energy: -220.880397 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -34.969 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -654.270300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.270300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270300 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -194.832 Base-Backbone interact. energy: 1.309 local terms energy: -217.556821 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -52.846 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -600.010201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010201 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -200.997 Base-Backbone interact. energy: -1.044 local terms energy: -212.681464 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -53.824 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -508.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013960 (E_RNA) where: Base-Base interactions energy: -329.264 where: short stacking energy: -146.125 Base-Backbone interact. energy: 1.402 local terms energy: -180.152207 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -504.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.770623 (E_RNA) where: Base-Base interactions energy: -329.913 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.431 local terms energy: -174.426409 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.143 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -410.934778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.934778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.934778 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -115.356 Base-Backbone interact. energy: 0.470 local terms energy: -171.769076 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -229.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.831975 (E_RNA) where: Base-Base interactions energy: -88.833 where: short stacking energy: -59.950 Base-Backbone interact. energy: 1.291 local terms energy: -142.290882 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 4.862 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -818.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.399992 (E_RNA) where: Base-Base interactions energy: -563.207 where: short stacking energy: -251.974 Base-Backbone interact. energy: -0.362 local terms energy: -254.830842 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -29.106 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -772.286080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.286080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286080 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -234.720 Base-Backbone interact. energy: -1.177 local terms energy: -248.799231 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -70.370 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -754.875000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.875000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.875000 (E_RNA) where: Base-Base interactions energy: -518.915 where: short stacking energy: -222.021 Base-Backbone interact. energy: -0.368 local terms energy: -235.591991 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -31.820 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: 327 Temperature: 1.050000 Total energy: -706.221417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.221417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.221417 (E_RNA) where: Base-Base interactions energy: -488.560 where: short stacking energy: -202.987 Base-Backbone interact. energy: -1.258 local terms energy: -216.403438 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -48.474 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -637.928595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.928595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.928595 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.977 local terms energy: -195.352457 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -595.797183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797183 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -193.046 Base-Backbone interact. energy: -0.377 local terms energy: -214.408680 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -493.397363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.397363 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.431 local terms energy: -179.908372 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -513.284566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284566 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -144.549 Base-Backbone interact. energy: -1.532 local terms energy: -166.368981 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -421.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.033115 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.460 local terms energy: -152.701923 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -217.783811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.783811 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -47.083 Base-Backbone interact. energy: -1.304 local terms energy: -137.968582 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -816.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.193592 (E_RNA) where: Base-Base interactions energy: -561.362 where: short stacking energy: -249.322 Base-Backbone interact. energy: -0.054 local terms energy: -254.777801 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -775.254266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.254266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.254266 (E_RNA) where: Base-Base interactions energy: -526.829 where: short stacking energy: -227.382 Base-Backbone interact. energy: -0.845 local terms energy: -247.580225 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -734.085215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.085215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.085215 (E_RNA) where: Base-Base interactions energy: -513.107 where: short stacking energy: -199.277 Base-Backbone interact. energy: -0.843 local terms energy: -220.134984 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -722.313594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.313594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.313594 (E_RNA) where: Base-Base interactions energy: -500.114 where: short stacking energy: -213.851 Base-Backbone interact. energy: -0.236 local terms energy: -221.962886 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -615.248067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.248067 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -199.417 Base-Backbone interact. energy: -1.617 local terms energy: -222.917734 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -617.974847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974847 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.340 local terms energy: -213.673245 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.236411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236411 (E_RNA) where: Base-Base interactions energy: -324.593 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.960 local terms energy: -183.683369 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -38.459 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: 328 Temperature: 1.250000 Total energy: -540.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119142 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.443 local terms energy: -161.657389 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -35.090 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -408.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.232030 (E_RNA) where: Base-Base interactions energy: -258.640 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.593 local terms energy: -148.999844 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -206.631933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.631933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.631933 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.864 local terms energy: -133.676241 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -819.773087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.773087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.773087 (E_RNA) where: Base-Base interactions energy: -570.802 where: short stacking energy: -243.645 Base-Backbone interact. energy: -0.371 local terms energy: -248.599837 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -767.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.356696 (E_RNA) where: Base-Base interactions energy: -540.562 where: short stacking energy: -219.076 Base-Backbone interact. energy: -1.227 local terms energy: -225.568468 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -766.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.330270 (E_RNA) where: Base-Base interactions energy: -519.136 where: short stacking energy: -218.621 Base-Backbone interact. energy: -1.007 local terms energy: -246.186675 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -65.615 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -723.352071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.352071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.352071 (E_RNA) where: Base-Base interactions energy: -505.560 where: short stacking energy: -216.950 Base-Backbone interact. energy: 0.283 local terms energy: -218.075119 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -610.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.812722 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -172.452 Base-Backbone interact. energy: -1.558 local terms energy: -218.314965 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -583.586634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586634 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -182.750 Base-Backbone interact. energy: -1.264 local terms energy: -182.383523 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -568.095962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095962 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -159.666 Base-Backbone interact. energy: -1.494 local terms energy: -200.030335 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -514.789453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789453 (E_RNA) where: Base-Base interactions energy: -332.579 where: short stacking energy: -140.711 Base-Backbone interact. energy: 1.467 local terms energy: -183.678003 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -29.968 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: 329 Temperature: 1.300000 Total energy: -395.689771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.689771 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -126.495 Base-Backbone interact. energy: -0.800 local terms energy: -142.946767 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -221.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.371338 (E_RNA) where: Base-Base interactions energy: -80.453 where: short stacking energy: -77.867 Base-Backbone interact. energy: 0.170 local terms energy: -141.088078 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -815.322135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.322135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.322135 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -262.263 Base-Backbone interact. energy: -0.013 local terms energy: -244.172588 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -73.623 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: 330 Temperature: 0.950000 Total energy: -761.356665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.356665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.356665 (E_RNA) where: Base-Base interactions energy: -521.387 where: short stacking energy: -220.939 Base-Backbone interact. energy: -1.788 local terms energy: -238.182355 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -51.627 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -771.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.708997 (E_RNA) where: Base-Base interactions energy: -541.848 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.250 local terms energy: -229.610651 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -62.569 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -753.537359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.537359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.537359 (E_RNA) where: Base-Base interactions energy: -517.640 where: short stacking energy: -205.452 Base-Backbone interact. energy: -0.998 local terms energy: -234.898805 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -62.785 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -596.928328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928328 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -174.994 Base-Backbone interact. energy: -0.637 local terms energy: -205.262017 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -602.829634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829634 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -168.257 Base-Backbone interact. energy: 0.549 local terms energy: -210.068410 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -565.378429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.378429 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -162.431 Base-Backbone interact. energy: 1.630 local terms energy: -185.826154 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -494.573858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573858 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -155.470 Base-Backbone interact. energy: -2.036 local terms energy: -194.945393 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -388.103008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.103008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.103008 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.642 local terms energy: -153.145456 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -243.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621421 (E_RNA) where: Base-Base interactions energy: -102.962 where: short stacking energy: -73.179 Base-Backbone interact. energy: -0.160 local terms energy: -140.499375 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -832.446505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.446505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.446505 (E_RNA) where: Base-Base interactions energy: -584.413 where: short stacking energy: -267.252 Base-Backbone interact. energy: -0.105 local terms energy: -247.928481 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -760.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.110781 (E_RNA) where: Base-Base interactions energy: -517.870 where: short stacking energy: -224.528 Base-Backbone interact. energy: -0.601 local terms energy: -241.639869 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -735.255333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.255333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.255333 (E_RNA) where: Base-Base interactions energy: -519.037 where: short stacking energy: -209.081 Base-Backbone interact. energy: -1.842 local terms energy: -214.375844 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -740.926529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.926529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.926529 (E_RNA) where: Base-Base interactions energy: -499.761 where: short stacking energy: -216.719 Base-Backbone interact. energy: -0.080 local terms energy: -241.085507 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -64.688 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -618.086114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.086114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.086114 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -198.309 Base-Backbone interact. energy: -1.253 local terms energy: -213.249887 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -53.405 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: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -607.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129542 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.197 local terms energy: -198.245061 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.143 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -564.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104962 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.383 local terms energy: -186.190296 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -482.388760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.388760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.388760 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -140.680 Base-Backbone interact. energy: -1.960 local terms energy: -168.854523 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -410.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.568442 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -120.889 Base-Backbone interact. energy: 0.363 local terms energy: -152.050843 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -198.206562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.206562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.206562 (E_RNA) where: Base-Base interactions energy: -78.639 where: short stacking energy: -57.497 Base-Backbone interact. energy: -0.529 local terms energy: -119.038800 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: 7.423 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -823.601985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.601985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.601985 (E_RNA) where: Base-Base interactions energy: -569.240 where: short stacking energy: -249.252 Base-Backbone interact. energy: -0.022 local terms energy: -254.339942 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -70.856 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -781.682256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.682256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.682256 (E_RNA) where: Base-Base interactions energy: -544.604 where: short stacking energy: -229.239 Base-Backbone interact. energy: -1.653 local terms energy: -235.425371 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -32.583 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -756.820179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.820179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.820179 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -213.859 Base-Backbone interact. energy: -1.441 local terms energy: -214.902924 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -56.590 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -728.901155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.901155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.901155 (E_RNA) where: Base-Base interactions energy: -491.778 where: short stacking energy: -212.533 Base-Backbone interact. energy: -1.232 local terms energy: -235.891724 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -29.491 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -655.980036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.980036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.980036 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -209.908 Base-Backbone interact. energy: 2.007 local terms energy: -231.240471 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -581.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431944 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -186.503 Base-Backbone interact. energy: -0.731 local terms energy: -190.299699 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -501.586347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586347 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.556 local terms energy: -187.534300 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -488.729785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.729785 (E_RNA) where: Base-Base interactions energy: -316.322 where: short stacking energy: -147.226 Base-Backbone interact. energy: -1.511 local terms energy: -170.896063 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -32.954 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -401.708894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.708894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.708894 (E_RNA) where: Base-Base interactions energy: -271.000 where: short stacking energy: -116.165 Base-Backbone interact. energy: -1.517 local terms energy: -129.192246 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -220.470547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.470547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.470547 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -90.091 Base-Backbone interact. energy: 1.889 local terms energy: -125.568069 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -819.806908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.806908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.806908 (E_RNA) where: Base-Base interactions energy: -561.442 where: short stacking energy: -256.621 Base-Backbone interact. energy: -0.181 local terms energy: -258.183959 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -70.257 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -804.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.515805 (E_RNA) where: Base-Base interactions energy: -558.746 where: short stacking energy: -250.163 Base-Backbone interact. energy: 2.602 local terms energy: -248.372524 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -71.639 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -741.537030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.537030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.537030 (E_RNA) where: Base-Base interactions energy: -515.778 where: short stacking energy: -207.213 Base-Backbone interact. energy: -0.756 local terms energy: -225.002821 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.058 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -728.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.080008 (E_RNA) where: Base-Base interactions energy: -493.668 where: short stacking energy: -217.738 Base-Backbone interact. energy: -0.714 local terms energy: -233.697237 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -639.815812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.815812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.815812 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -207.242 Base-Backbone interact. energy: -1.053 local terms energy: -224.425073 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.785388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785388 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -155.964 Base-Backbone interact. energy: 3.170 local terms energy: -210.762570 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -37.942 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -516.572261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572261 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -163.340 Base-Backbone interact. energy: -1.069 local terms energy: -176.389780 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -26.655 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -502.137331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137331 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.496 local terms energy: -177.709862 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -431.125443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125443 (E_RNA) where: Base-Base interactions energy: -272.975 where: short stacking energy: -124.719 Base-Backbone interact. energy: -0.679 local terms energy: -157.471619 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -196.280616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.280616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.280616 (E_RNA) where: Base-Base interactions energy: -69.682 where: short stacking energy: -56.369 Base-Backbone interact. energy: -0.084 local terms energy: -126.514750 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -830.959936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.959936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.959936 (E_RNA) where: Base-Base interactions energy: -581.325 where: short stacking energy: -259.842 Base-Backbone interact. energy: -0.256 local terms energy: -249.379179 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -780.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.067420 (E_RNA) where: Base-Base interactions energy: -531.798 where: short stacking energy: -224.323 Base-Backbone interact. energy: -1.340 local terms energy: -246.928586 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -69.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -749.525995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.525995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.525995 (E_RNA) where: Base-Base interactions energy: -521.205 where: short stacking energy: -229.576 Base-Backbone interact. energy: -1.368 local terms energy: -226.953276 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -62.621 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -740.042845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.042845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.042845 (E_RNA) where: Base-Base interactions energy: -509.162 where: short stacking energy: -228.096 Base-Backbone interact. energy: -1.599 local terms energy: -229.281277 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -607.987122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987122 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.425 local terms energy: -218.104720 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -603.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292493 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.676 local terms energy: -210.053891 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -50.107 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -525.350179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.350179 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -159.911 Base-Backbone interact. energy: 1.103 local terms energy: -174.730995 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.832796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.832796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832796 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -163.371 Base-Backbone interact. energy: 0.545 local terms energy: -181.328866 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -24.318 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -401.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.227929 (E_RNA) where: Base-Base interactions energy: -249.421 where: short stacking energy: -103.642 Base-Backbone interact. energy: -1.316 local terms energy: -150.490207 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -19.852 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -204.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147668 (E_RNA) where: Base-Base interactions energy: -79.421 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.505 local terms energy: -124.221873 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -834.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.203639 (E_RNA) where: Base-Base interactions energy: -563.798 where: short stacking energy: -260.775 Base-Backbone interact. energy: -0.521 local terms energy: -269.884419 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -778.209489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.209489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.209489 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -229.431 Base-Backbone interact. energy: 0.070 local terms energy: -248.700903 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -749.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.273208 (E_RNA) where: Base-Base interactions energy: -531.352 where: short stacking energy: -215.142 Base-Backbone interact. energy: -0.420 local terms energy: -217.500852 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -735.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.276337 (E_RNA) where: Base-Base interactions energy: -497.714 where: short stacking energy: -223.527 Base-Backbone interact. energy: -0.990 local terms energy: -236.572388 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -644.662698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.662698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.662698 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -197.992 Base-Backbone interact. energy: -1.075 local terms energy: -208.657823 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -596.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157079 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.777 local terms energy: -192.456329 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.256 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -476.401022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.401022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.401022 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.022 local terms energy: -183.627494 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -499.390599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390599 (E_RNA) where: Base-Base interactions energy: -301.625 where: short stacking energy: -140.274 Base-Backbone interact. energy: 1.726 local terms energy: -199.491331 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -38.513 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -363.527862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.527862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.527862 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.629 local terms energy: -152.773912 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -209.085496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085496 (E_RNA) where: Base-Base interactions energy: -72.068 where: short stacking energy: -64.664 Base-Backbone interact. energy: 1.420 local terms energy: -138.437788 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -831.861749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.861749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.861749 (E_RNA) where: Base-Base interactions energy: -562.451 where: short stacking energy: -259.042 Base-Backbone interact. energy: -0.880 local terms energy: -268.531495 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -788.787142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.787142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.787142 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -228.405 Base-Backbone interact. energy: -1.859 local terms energy: -249.074101 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -766.549991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.549991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.549991 (E_RNA) where: Base-Base interactions energy: -511.543 where: short stacking energy: -234.855 Base-Backbone interact. energy: -0.964 local terms energy: -254.042205 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -726.903590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.903590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.903590 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -210.713 Base-Backbone interact. energy: -0.946 local terms energy: -227.829584 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -53.474 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -623.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281166 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -203.074 Base-Backbone interact. energy: -0.605 local terms energy: -210.158882 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -605.824654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824654 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -174.950 Base-Backbone interact. energy: -1.575 local terms energy: -193.418239 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.496 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -502.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975537 (E_RNA) where: Base-Base interactions energy: -319.562 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.500 local terms energy: -182.913976 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -485.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.865218 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -133.256 Base-Backbone interact. energy: 2.604 local terms energy: -180.016939 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -371.166902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.166902 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -117.700 Base-Backbone interact. energy: -1.193 local terms energy: -149.750414 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -214.782942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.782942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782942 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -65.057 Base-Backbone interact. energy: 2.557 local terms energy: -144.789556 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -23.446 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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -824.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.742110 (E_RNA) where: Base-Base interactions energy: -565.898 where: short stacking energy: -258.545 Base-Backbone interact. energy: -1.068 local terms energy: -257.775679 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -796.292420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.292420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.292420 (E_RNA) where: Base-Base interactions energy: -547.750 where: short stacking energy: -239.398 Base-Backbone interact. energy: -0.432 local terms energy: -248.109678 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -765.517718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.517718 (E_RNA) where: Base-Base interactions energy: -530.520 where: short stacking energy: -232.846 Base-Backbone interact. energy: -0.606 local terms energy: -234.391449 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -61.504 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: 337 Temperature: 1.050000 Total energy: -732.197995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.197995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.197995 (E_RNA) where: Base-Base interactions energy: -533.097 where: short stacking energy: -216.193 Base-Backbone interact. energy: 1.157 local terms energy: -200.257480 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.821 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -642.313566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.313566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.313566 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -202.650 Base-Backbone interact. energy: -1.208 local terms energy: -215.035069 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -25.974 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -603.873657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873657 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -172.594 Base-Backbone interact. energy: 0.152 local terms energy: -200.635915 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -493.160935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.160935 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.537 local terms energy: -179.921110 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -485.683446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683446 (E_RNA) where: Base-Base interactions energy: -301.739 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.606 local terms energy: -183.338882 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -365.855388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.855388 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -113.663 Base-Backbone interact. energy: 0.682 local terms energy: -143.709942 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -265.153219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153219 (E_RNA) where: Base-Base interactions energy: -131.059 where: short stacking energy: -77.352 Base-Backbone interact. energy: -1.364 local terms energy: -132.730069 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -809.898190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.898190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.898190 (E_RNA) where: Base-Base interactions energy: -572.728 where: short stacking energy: -260.205 Base-Backbone interact. energy: -0.545 local terms energy: -236.625895 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -73.421 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -771.882312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.882312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.882312 (E_RNA) where: Base-Base interactions energy: -532.676 where: short stacking energy: -240.405 Base-Backbone interact. energy: -1.920 local terms energy: -237.286320 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -70.428 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -720.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.934520 (E_RNA) where: Base-Base interactions energy: -498.319 where: short stacking energy: -203.968 Base-Backbone interact. energy: 1.014 local terms energy: -223.630226 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -766.171917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.171917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.171917 (E_RNA) where: Base-Base interactions energy: -544.165 where: short stacking energy: -224.383 Base-Backbone interact. energy: -1.955 local terms energy: -220.051823 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -635.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.256999 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -200.428 Base-Backbone interact. energy: -1.124 local terms energy: -187.179431 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.315 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.318452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318452 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -152.624 Base-Backbone interact. energy: -1.293 local terms energy: -223.428675 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -491.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246996 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -143.456 Base-Backbone interact. energy: -1.616 local terms energy: -167.888942 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -32.077 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -478.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.173515 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.081 local terms energy: -180.886170 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -398.407667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407667 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.569 local terms energy: -145.849931 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -215.922027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922027 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -62.982 Base-Backbone interact. energy: -0.040 local terms energy: -120.550118 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: 11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -811.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.438313 (E_RNA) where: Base-Base interactions energy: -548.910 where: short stacking energy: -243.520 Base-Backbone interact. energy: -0.244 local terms energy: -262.284987 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -760.982469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.982469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.982469 (E_RNA) where: Base-Base interactions energy: -525.505 where: short stacking energy: -216.859 Base-Backbone interact. energy: -2.562 local terms energy: -232.915514 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -29.091 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -744.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.265329 (E_RNA) where: Base-Base interactions energy: -512.669 where: short stacking energy: -215.187 Base-Backbone interact. energy: -2.126 local terms energy: -229.471263 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -57.576 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -775.311707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.311707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.311707 (E_RNA) where: Base-Base interactions energy: -542.124 where: short stacking energy: -227.923 Base-Backbone interact. energy: -0.172 local terms energy: -233.015365 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -667.330183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.330183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.330183 (E_RNA) where: Base-Base interactions energy: -450.207 where: short stacking energy: -206.305 Base-Backbone interact. energy: -0.639 local terms energy: -216.484707 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -567.009087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009087 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.070 local terms energy: -192.401144 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -42.954 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -504.479475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.479475 (E_RNA) where: Base-Base interactions energy: -326.606 where: short stacking energy: -155.753 Base-Backbone interact. energy: -1.475 local terms energy: -176.397948 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -35.989 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -496.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271129 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.384 local terms energy: -171.162725 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -383.365799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365799 (E_RNA) where: Base-Base interactions energy: -238.617 where: short stacking energy: -117.113 Base-Backbone interact. energy: 2.616 local terms energy: -147.364607 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -11.675 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -192.880519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.880519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.880519 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.395 local terms energy: -116.039324 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -822.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.775532 (E_RNA) where: Base-Base interactions energy: -551.990 where: short stacking energy: -247.886 Base-Backbone interact. energy: -2.499 local terms energy: -268.286723 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -766.749264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.749264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.749264 (E_RNA) where: Base-Base interactions energy: -536.979 where: short stacking energy: -227.715 Base-Backbone interact. energy: 0.396 local terms energy: -230.165537 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -28.347 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -762.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.815469 (E_RNA) where: Base-Base interactions energy: -526.366 where: short stacking energy: -230.354 Base-Backbone interact. energy: 1.008 local terms energy: -237.457433 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -66.171 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -712.299382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.299382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.299382 (E_RNA) where: Base-Base interactions energy: -503.415 where: short stacking energy: -218.676 Base-Backbone interact. energy: 0.676 local terms energy: -209.560107 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -659.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.551962 (E_RNA) where: Base-Base interactions energy: -460.674 where: short stacking energy: -188.652 Base-Backbone interact. energy: -0.379 local terms energy: -198.499430 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.548120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548120 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.709 local terms energy: -206.538287 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -42.666 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -553.551802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.551802 (E_RNA) where: Base-Base interactions energy: -347.200 where: short stacking energy: -151.403 Base-Backbone interact. energy: -1.673 local terms energy: -204.678599 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -37.760 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -507.060580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.060580 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.129 local terms energy: -179.170101 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -30.474 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -407.179697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.179697 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.601 local terms energy: -150.644018 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -211.006175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.006175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.006175 (E_RNA) where: Base-Base interactions energy: -92.750 where: short stacking energy: -77.545 Base-Backbone interact. energy: 0.277 local terms energy: -118.533263 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -822.009831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.009831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.009831 (E_RNA) where: Base-Base interactions energy: -555.832 where: short stacking energy: -259.066 Base-Backbone interact. energy: -0.309 local terms energy: -265.869657 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -765.770419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.770419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.770419 (E_RNA) where: Base-Base interactions energy: -519.078 where: short stacking energy: -209.298 Base-Backbone interact. energy: 0.046 local terms energy: -246.738661 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -747.354472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.354472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.354472 (E_RNA) where: Base-Base interactions energy: -529.510 where: short stacking energy: -208.923 Base-Backbone interact. energy: -0.010 local terms energy: -217.834509 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -668.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.698934 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -196.393 Base-Backbone interact. energy: -0.743 local terms energy: -216.223304 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -701.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.107891 (E_RNA) where: Base-Base interactions energy: -500.199 where: short stacking energy: -209.281 Base-Backbone interact. energy: -2.255 local terms energy: -198.653828 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -559.037895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037895 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.165 local terms energy: -196.467254 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -46.290 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -495.740025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740025 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -145.296 Base-Backbone interact. energy: 0.651 local terms energy: -188.709806 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -492.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511997 (E_RNA) where: Base-Base interactions energy: -303.548 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.687 local terms energy: -188.276150 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -378.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.532745 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.639 local terms energy: -165.237972 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -14.032 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -201.602883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.602883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.602883 (E_RNA) where: Base-Base interactions energy: -74.140 where: short stacking energy: -66.466 Base-Backbone interact. energy: 2.138 local terms energy: -129.600089 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -816.031448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.031448 (E_RNA) where: Base-Base interactions energy: -554.150 where: short stacking energy: -243.380 Base-Backbone interact. energy: 0.037 local terms energy: -261.918787 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -797.272527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.272527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.272527 (E_RNA) where: Base-Base interactions energy: -549.715 where: short stacking energy: -232.488 Base-Backbone interact. energy: -1.544 local terms energy: -246.013737 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -66.634 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -767.947432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.947432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.947432 (E_RNA) where: Base-Base interactions energy: -521.901 where: short stacking energy: -231.414 Base-Backbone interact. energy: -1.614 local terms energy: -244.432582 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -26.186 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -696.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597242 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -218.226 Base-Backbone interact. energy: -0.929 local terms energy: -223.620684 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -61.758 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: 342 Temperature: 1.100000 Total energy: -693.021814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.021814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.021814 (E_RNA) where: Base-Base interactions energy: -500.481 where: short stacking energy: -179.254 Base-Backbone interact. energy: -1.127 local terms energy: -191.413610 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.350 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.142633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142633 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.413 local terms energy: -207.638052 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -502.267321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.267321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267321 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.898 local terms energy: -184.251320 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -34.363 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -461.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138876 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -130.170 Base-Backbone interact. energy: 1.543 local terms energy: -163.171981 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -378.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796540 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.509 local terms energy: -156.812039 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -219.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225088 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -79.481 Base-Backbone interact. energy: 0.741 local terms energy: -140.484935 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -805.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.489194 (E_RNA) where: Base-Base interactions energy: -553.441 where: short stacking energy: -240.915 Base-Backbone interact. energy: -1.253 local terms energy: -250.795319 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -67.853 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -764.060743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.060743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.060743 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -233.566 Base-Backbone interact. energy: -0.624 local terms energy: -241.482326 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -785.627755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.627755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.627755 (E_RNA) where: Base-Base interactions energy: -548.638 where: short stacking energy: -235.470 Base-Backbone interact. energy: 1.156 local terms energy: -238.145350 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -70.898 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: 343 Temperature: 1.050000 Total energy: -726.144564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.144564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.144564 (E_RNA) where: Base-Base interactions energy: -498.775 where: short stacking energy: -205.871 Base-Backbone interact. energy: -2.760 local terms energy: -224.608923 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -670.099924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.099924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.099924 (E_RNA) where: Base-Base interactions energy: -444.610 where: short stacking energy: -206.768 Base-Backbone interact. energy: -1.524 local terms energy: -223.966246 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111643 (E_RNA) where: Base-Base interactions energy: -341.901 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.457 local terms energy: -192.753564 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -557.963029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963029 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -156.977 Base-Backbone interact. energy: 1.370 local terms energy: -210.235806 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -461.859348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859348 (E_RNA) where: Base-Base interactions energy: -287.987 where: short stacking energy: -124.557 Base-Backbone interact. energy: 0.372 local terms energy: -174.244476 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -23.600 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: 343 Temperature: 1.300000 Total energy: -376.072794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.072794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.072794 (E_RNA) where: Base-Base interactions energy: -207.402 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.500 local terms energy: -168.171084 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -218.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131226 (E_RNA) where: Base-Base interactions energy: -88.512 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.671 local terms energy: -128.947838 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -4.273 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: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -807.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.246262 (E_RNA) where: Base-Base interactions energy: -564.634 where: short stacking energy: -251.460 Base-Backbone interact. energy: -0.810 local terms energy: -241.802101 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -795.264455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.264455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.264455 (E_RNA) where: Base-Base interactions energy: -552.543 where: short stacking energy: -244.772 Base-Backbone interact. energy: -0.533 local terms energy: -242.188645 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -795.049728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.049728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.049728 (E_RNA) where: Base-Base interactions energy: -560.582 where: short stacking energy: -245.568 Base-Backbone interact. energy: 0.662 local terms energy: -235.130052 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -706.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.572044 (E_RNA) where: Base-Base interactions energy: -478.214 where: short stacking energy: -189.819 Base-Backbone interact. energy: 2.778 local terms energy: -231.136387 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -671.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.846669 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -189.540 Base-Backbone interact. energy: -1.770 local terms energy: -238.020141 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -55.954 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -545.105969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105969 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.666 local terms energy: -199.367151 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -53.133 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -534.575164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.575164 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -156.651 Base-Backbone interact. energy: 4.781 local terms energy: -190.893280 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -482.609894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.609894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609894 (E_RNA) where: Base-Base interactions energy: -298.640 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.885 local terms energy: -183.085323 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -25.645 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -379.432453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.432453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.432453 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -118.529 Base-Backbone interact. energy: 1.065 local terms energy: -138.084414 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -238.923711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.923711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.923711 (E_RNA) where: Base-Base interactions energy: -103.677 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.543 local terms energy: -134.703239 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -796.802224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.802224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.802224 (E_RNA) where: Base-Base interactions energy: -545.534 where: short stacking energy: -229.940 Base-Backbone interact. energy: -1.560 local terms energy: -249.708100 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -792.622430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.622430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.622430 (E_RNA) where: Base-Base interactions energy: -548.663 where: short stacking energy: -241.675 Base-Backbone interact. energy: -0.643 local terms energy: -243.316360 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -758.455855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.455855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.455855 (E_RNA) where: Base-Base interactions energy: -511.623 where: short stacking energy: -229.381 Base-Backbone interact. energy: 1.174 local terms energy: -248.006706 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -712.986451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.986451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.986451 (E_RNA) where: Base-Base interactions energy: -484.299 where: short stacking energy: -211.226 Base-Backbone interact. energy: -0.979 local terms energy: -227.707863 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -657.381306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.381306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.381306 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -198.250 Base-Backbone interact. energy: 1.134 local terms energy: -211.893151 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -538.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075965 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.723 local terms energy: -193.381301 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -36.953 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -551.580122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.580122 (E_RNA) where: Base-Base interactions energy: -350.991 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.497 local terms energy: -200.091633 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -507.493720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.493720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493720 (E_RNA) where: Base-Base interactions energy: -325.713 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.119 local terms energy: -180.662350 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -34.736 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: 345 Temperature: 1.300000 Total energy: -419.963938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.963938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.963938 (E_RNA) where: Base-Base interactions energy: -244.637 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.363 local terms energy: -174.963431 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -30.293 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -213.339885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.339885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.339885 (E_RNA) where: Base-Base interactions energy: -92.413 where: short stacking energy: -72.606 Base-Backbone interact. energy: 1.573 local terms energy: -122.499579 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.199 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -812.870734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.870734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.870734 (E_RNA) where: Base-Base interactions energy: -556.949 where: short stacking energy: -241.854 Base-Backbone interact. energy: -1.838 local terms energy: -254.084276 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -67.878 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -797.417438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.417438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.417438 (E_RNA) where: Base-Base interactions energy: -550.513 where: short stacking energy: -248.731 Base-Backbone interact. energy: -0.541 local terms energy: -246.362701 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -75.445 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -749.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.571384 (E_RNA) where: Base-Base interactions energy: -508.356 where: short stacking energy: -215.250 Base-Backbone interact. energy: -2.062 local terms energy: -239.153622 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -724.338787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.338787 (E_RNA) where: Base-Base interactions energy: -501.324 where: short stacking energy: -215.112 Base-Backbone interact. energy: -1.642 local terms energy: -221.372866 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -660.988900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.988900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.988900 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -213.649 Base-Backbone interact. energy: -1.106 local terms energy: -224.165153 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -527.678444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678444 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.966 local terms energy: -184.215697 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -36.661 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -553.638690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638690 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -166.995 Base-Backbone interact. energy: -1.340 local terms energy: -178.607688 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -42.697 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -465.761694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.761694 (E_RNA) where: Base-Base interactions energy: -312.047 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.763 local terms energy: -152.951260 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -17.729 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -400.001651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.001651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.001651 (E_RNA) where: Base-Base interactions energy: -248.850 where: short stacking energy: -105.610 Base-Backbone interact. energy: -1.821 local terms energy: -149.330753 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -205.424967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.424967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.424967 (E_RNA) where: Base-Base interactions energy: -89.460 where: short stacking energy: -34.700 Base-Backbone interact. energy: -1.656 local terms energy: -114.308548 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -814.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.547686 (E_RNA) where: Base-Base interactions energy: -556.351 where: short stacking energy: -251.539 Base-Backbone interact. energy: -2.090 local terms energy: -256.106875 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -767.060842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.060842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.060842 (E_RNA) where: Base-Base interactions energy: -530.361 where: short stacking energy: -236.091 Base-Backbone interact. energy: -0.074 local terms energy: -236.626006 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -782.962747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.962747 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -236.463 Base-Backbone interact. energy: -2.411 local terms energy: -245.211440 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -726.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514026 (E_RNA) where: Base-Base interactions energy: -515.540 where: short stacking energy: -198.110 Base-Backbone interact. energy: 0.290 local terms energy: -211.264326 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -31.004 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -640.606004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.606004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.606004 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.507 local terms energy: -214.421991 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -53.988 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -598.312105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312105 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -175.826 Base-Backbone interact. energy: -1.866 local terms energy: -210.373786 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -512.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936267 (E_RNA) where: Base-Base interactions energy: -320.548 where: short stacking energy: -163.793 Base-Backbone interact. energy: 0.099 local terms energy: -192.487086 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -494.934393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934393 (E_RNA) where: Base-Base interactions energy: -330.129 where: short stacking energy: -144.426 Base-Backbone interact. energy: 0.784 local terms energy: -165.589021 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -384.975573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975573 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.342 local terms energy: -167.226656 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -230.777245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.777245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.777245 (E_RNA) where: Base-Base interactions energy: -110.253 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.439 local terms energy: -120.085257 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -778.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.420845 (E_RNA) where: Base-Base interactions energy: -547.219 where: short stacking energy: -230.563 Base-Backbone interact. energy: -2.156 local terms energy: -229.045704 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -804.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.773738 (E_RNA) where: Base-Base interactions energy: -555.286 where: short stacking energy: -248.020 Base-Backbone interact. energy: 0.138 local terms energy: -249.626413 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -785.086108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.086108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.086108 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -233.364 Base-Backbone interact. energy: -0.177 local terms energy: -245.354870 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -699.349586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.349586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349586 (E_RNA) where: Base-Base interactions energy: -480.386 where: short stacking energy: -200.308 Base-Backbone interact. energy: 0.581 local terms energy: -219.544597 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -662.821469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.821469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.821469 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -212.983 Base-Backbone interact. energy: 1.571 local terms energy: -212.151499 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -582.279734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279734 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -154.996 Base-Backbone interact. energy: 1.687 local terms energy: -204.763469 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -42.807 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -528.189609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189609 (E_RNA) where: Base-Base interactions energy: -339.952 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.297 local terms energy: -187.940534 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -475.290493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.290493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.290493 (E_RNA) where: Base-Base interactions energy: -298.798 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.364 local terms energy: -176.128884 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -391.361236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.361236 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -114.539 Base-Backbone interact. energy: -1.155 local terms energy: -158.916407 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -235.053041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.053041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.053041 (E_RNA) where: Base-Base interactions energy: -105.024 where: short stacking energy: -64.946 Base-Backbone interact. energy: -1.522 local terms energy: -128.506915 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -6.368 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -787.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856589 (E_RNA) where: Base-Base interactions energy: -549.439 where: short stacking energy: -236.905 Base-Backbone interact. energy: -0.434 local terms energy: -237.983196 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -64.137 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -791.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.446503 (E_RNA) where: Base-Base interactions energy: -547.776 where: short stacking energy: -226.474 Base-Backbone interact. energy: -0.836 local terms energy: -242.834705 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -64.705 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: 349 Temperature: 1.000000 Total energy: -808.012115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.012115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.012115 (E_RNA) where: Base-Base interactions energy: -553.815 where: short stacking energy: -247.868 Base-Backbone interact. energy: -0.545 local terms energy: -253.652619 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -74.717 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: 349 Temperature: 1.050000 Total energy: -710.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.165219 (E_RNA) where: Base-Base interactions energy: -486.644 where: short stacking energy: -206.044 Base-Backbone interact. energy: 0.741 local terms energy: -224.261802 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -640.997174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.997174 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -202.138 Base-Backbone interact. energy: -0.689 local terms energy: -196.351006 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -537.024380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024380 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.421 local terms energy: -202.430575 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -44.618 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -556.201545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201545 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -175.019 Base-Backbone interact. energy: -1.638 local terms energy: -185.973127 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -531.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923818 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.559 local terms energy: -175.543772 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -375.355708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.355708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.355708 (E_RNA) where: Base-Base interactions energy: -229.527 where: short stacking energy: -112.583 Base-Backbone interact. energy: 0.684 local terms energy: -146.512871 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -229.033719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.033719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033719 (E_RNA) where: Base-Base interactions energy: -93.903 where: short stacking energy: -51.767 Base-Backbone interact. energy: -1.299 local terms energy: -133.831852 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: 11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -812.831391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.831391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.831391 (E_RNA) where: Base-Base interactions energy: -568.504 where: short stacking energy: -244.824 Base-Backbone interact. energy: 1.054 local terms energy: -245.382044 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -766.492908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.492908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.492908 (E_RNA) where: Base-Base interactions energy: -528.144 where: short stacking energy: -218.759 Base-Backbone interact. energy: -0.799 local terms energy: -237.550083 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.620 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -783.647946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.647946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.647946 (E_RNA) where: Base-Base interactions energy: -536.782 where: short stacking energy: -230.589 Base-Backbone interact. energy: -1.304 local terms energy: -245.561893 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -69.808 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -696.573320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.573320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.573320 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -203.115 Base-Backbone interact. energy: 0.176 local terms energy: -201.770177 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -52.214 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: 350 Temperature: 1.100000 Total energy: -669.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.054850 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -212.030 Base-Backbone interact. energy: -0.098 local terms energy: -219.201417 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -60.145 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -527.540649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540649 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.623 local terms energy: -198.119487 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -547.775921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775921 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.244 local terms energy: -179.031553 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -512.485265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.485265 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.458 local terms energy: -178.438072 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -342.211060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211060 (E_RNA) where: Base-Base interactions energy: -206.005 where: short stacking energy: -109.250 Base-Backbone interact. energy: -2.538 local terms energy: -133.667780 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -209.593206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.593206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.593206 (E_RNA) where: Base-Base interactions energy: -73.844 where: short stacking energy: -62.167 Base-Backbone interact. energy: 0.144 local terms energy: -135.892939 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -814.929559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.929559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.929559 (E_RNA) where: Base-Base interactions energy: -558.761 where: short stacking energy: -234.592 Base-Backbone interact. energy: -0.664 local terms energy: -255.504860 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -810.367181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.367181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.367181 (E_RNA) where: Base-Base interactions energy: -559.372 where: short stacking energy: -263.011 Base-Backbone interact. energy: -0.802 local terms energy: -250.193484 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -757.106333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.106333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.106333 (E_RNA) where: Base-Base interactions energy: -520.918 where: short stacking energy: -223.627 Base-Backbone interact. energy: -1.193 local terms energy: -234.995191 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -670.892747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.892747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.892747 (E_RNA) where: Base-Base interactions energy: -453.180 where: short stacking energy: -203.055 Base-Backbone interact. energy: -1.068 local terms energy: -216.644785 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -53.422 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -693.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.935498 (E_RNA) where: Base-Base interactions energy: -475.229 where: short stacking energy: -196.388 Base-Backbone interact. energy: -2.506 local terms energy: -216.200146 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -550.801602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801602 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -163.042 Base-Backbone interact. energy: 0.953 local terms energy: -178.714751 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -525.905851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.905851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.905851 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.223 local terms energy: -195.414213 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.902 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.239770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.239770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.239770 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -133.442 Base-Backbone interact. energy: -1.610 local terms energy: -162.875715 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -358.483251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.483251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483251 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -102.491 Base-Backbone interact. energy: 0.099 local terms energy: -156.323369 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -18.587 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -194.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355541 (E_RNA) where: Base-Base interactions energy: -64.602 where: short stacking energy: -62.459 Base-Backbone interact. energy: 0.044 local terms energy: -129.797622 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -816.010125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.010125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.010125 (E_RNA) where: Base-Base interactions energy: -560.164 where: short stacking energy: -252.556 Base-Backbone interact. energy: -1.938 local terms energy: -253.907983 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -73.144 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -793.330185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.330185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.330185 (E_RNA) where: Base-Base interactions energy: -541.412 where: short stacking energy: -227.456 Base-Backbone interact. energy: -1.662 local terms energy: -250.256336 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -753.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.369340 (E_RNA) where: Base-Base interactions energy: -539.842 where: short stacking energy: -225.861 Base-Backbone interact. energy: -0.565 local terms energy: -212.961495 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -36.901 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -715.634323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.634323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.634323 (E_RNA) where: Base-Base interactions energy: -475.608 where: short stacking energy: -226.338 Base-Backbone interact. energy: -2.369 local terms energy: -237.657536 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -685.353862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.353862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.353862 (E_RNA) where: Base-Base interactions energy: -484.734 where: short stacking energy: -205.918 Base-Backbone interact. energy: 5.157 local terms energy: -205.776865 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -625.321570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.321570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.321570 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -162.404 Base-Backbone interact. energy: 0.684 local terms energy: -209.097037 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -531.081685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081685 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -146.898 Base-Backbone interact. energy: 3.853 local terms energy: -185.183388 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -547.932284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932284 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.387 local terms energy: -187.340219 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -376.270744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.270744 (E_RNA) where: Base-Base interactions energy: -218.104 where: short stacking energy: -116.791 Base-Backbone interact. energy: 1.555 local terms energy: -159.721996 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -200.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678688 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -46.216 Base-Backbone interact. energy: -1.313 local terms energy: -137.440308 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 7.815 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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -808.489390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.489390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.489390 (E_RNA) where: Base-Base interactions energy: -559.997 where: short stacking energy: -258.814 Base-Backbone interact. energy: -1.790 local terms energy: -246.702227 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -74.896 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -782.743166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.743166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.743166 (E_RNA) where: Base-Base interactions energy: -539.325 where: short stacking energy: -235.058 Base-Backbone interact. energy: -1.143 local terms energy: -242.275039 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -65.976 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -748.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.056516 (E_RNA) where: Base-Base interactions energy: -508.574 where: short stacking energy: -220.312 Base-Backbone interact. energy: -1.964 local terms energy: -237.518878 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -720.197731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.197731 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -209.536 Base-Backbone interact. energy: -1.210 local terms energy: -226.514837 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -686.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.111308 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -214.959 Base-Backbone interact. energy: -0.166 local terms energy: -234.106987 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -609.490364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.490364 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -180.087 Base-Backbone interact. energy: 5.210 local terms energy: -187.645899 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -38.487 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: 353 Temperature: 1.200000 Total energy: -511.977769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977769 (E_RNA) where: Base-Base interactions energy: -330.069 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.827 local terms energy: -181.081714 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -526.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515375 (E_RNA) where: Base-Base interactions energy: -343.457 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.620 local terms energy: -182.438830 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -384.877202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.877202 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -116.228 Base-Backbone interact. energy: 1.086 local terms energy: -147.460671 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -235.806004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.806004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.806004 (E_RNA) where: Base-Base interactions energy: -96.432 where: short stacking energy: -56.470 Base-Backbone interact. energy: -0.880 local terms energy: -138.493352 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -816.827585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.827585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.827585 (E_RNA) where: Base-Base interactions energy: -553.616 where: short stacking energy: -249.361 Base-Backbone interact. energy: -2.108 local terms energy: -261.103691 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -795.362689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.362689 (E_RNA) where: Base-Base interactions energy: -563.596 where: short stacking energy: -245.149 Base-Backbone interact. energy: -2.098 local terms energy: -229.668986 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -60.606 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -763.556908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.556908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.556908 (E_RNA) where: Base-Base interactions energy: -519.034 where: short stacking energy: -235.913 Base-Backbone interact. energy: -0.078 local terms energy: -244.445335 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -706.258481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.258481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.258481 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -215.128 Base-Backbone interact. energy: -0.830 local terms energy: -215.854416 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -675.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098650 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -216.862 Base-Backbone interact. energy: 0.217 local terms energy: -225.513981 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -625.298999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.298999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.298999 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -167.874 Base-Backbone interact. energy: -1.328 local terms energy: -196.957710 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -559.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.132050 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -179.636 Base-Backbone interact. energy: -0.581 local terms energy: -202.692890 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -538.134349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134349 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -169.779 Base-Backbone interact. energy: 0.782 local terms energy: -163.490318 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.093 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -400.122081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.122081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122081 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.278 local terms energy: -155.809079 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -279.119161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119161 (E_RNA) where: Base-Base interactions energy: -133.711 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.588 local terms energy: -144.819970 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -819.604465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.604465 (E_RNA) where: Base-Base interactions energy: -571.674 where: short stacking energy: -265.577 Base-Backbone interact. energy: -0.686 local terms energy: -247.244923 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -79.896 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -799.059531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.059531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.059531 (E_RNA) where: Base-Base interactions energy: -566.645 where: short stacking energy: -238.981 Base-Backbone interact. energy: -0.205 local terms energy: -232.209015 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -764.106802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.106802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.106802 (E_RNA) where: Base-Base interactions energy: -513.979 where: short stacking energy: -228.952 Base-Backbone interact. energy: 0.048 local terms energy: -250.175990 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -68.075 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -729.466809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.466809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466809 (E_RNA) where: Base-Base interactions energy: -503.967 where: short stacking energy: -220.896 Base-Backbone interact. energy: -0.915 local terms energy: -224.584778 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -673.516095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.516095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.516095 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -232.251 Base-Backbone interact. energy: -0.202 local terms energy: -225.153167 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -628.490544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.490544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.490544 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -179.447 Base-Backbone interact. energy: -1.212 local terms energy: -199.997897 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -559.733459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733459 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.485 local terms energy: -182.625158 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.487 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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -523.710287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710287 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -149.336 Base-Backbone interact. energy: 0.826 local terms energy: -184.052064 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -33.183 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: 355 Temperature: 1.300000 Total energy: -399.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.952815 (E_RNA) where: Base-Base interactions energy: -224.712 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.647 local terms energy: -174.593973 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -284.712686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.712686 (E_RNA) where: Base-Base interactions energy: -159.846 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.313 local terms energy: -124.553752 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -804.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.778694 (E_RNA) where: Base-Base interactions energy: -558.470 where: short stacking energy: -241.947 Base-Backbone interact. energy: 1.751 local terms energy: -248.060421 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -806.464079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.464079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.464079 (E_RNA) where: Base-Base interactions energy: -567.324 where: short stacking energy: -252.247 Base-Backbone interact. energy: -0.587 local terms energy: -238.553264 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -71.001 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -742.007217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.007217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.007217 (E_RNA) where: Base-Base interactions energy: -523.127 where: short stacking energy: -221.418 Base-Backbone interact. energy: 1.294 local terms energy: -220.174342 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -721.537419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.537419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.537419 (E_RNA) where: Base-Base interactions energy: -485.548 where: short stacking energy: -224.177 Base-Backbone interact. energy: -0.873 local terms energy: -235.115914 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -64.422 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -653.006902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.006902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.006902 (E_RNA) where: Base-Base interactions energy: -450.325 where: short stacking energy: -216.106 Base-Backbone interact. energy: -0.767 local terms energy: -201.914791 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -58.975 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -617.986222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.986222 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -181.244 Base-Backbone interact. energy: -0.459 local terms energy: -216.831688 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -537.963415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.963415 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.559 local terms energy: -172.562662 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -539.934559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.934559 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -151.704 Base-Backbone interact. energy: 0.194 local terms energy: -180.990976 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -396.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295518 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -109.292 Base-Backbone interact. energy: -1.326 local terms energy: -147.417942 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -17.842 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -242.382607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.382607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.382607 (E_RNA) where: Base-Base interactions energy: -117.368 where: short stacking energy: -62.026 Base-Backbone interact. energy: 0.779 local terms energy: -125.793833 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -799.459479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.459479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.459479 (E_RNA) where: Base-Base interactions energy: -559.818 where: short stacking energy: -255.622 Base-Backbone interact. energy: -0.943 local terms energy: -238.698362 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -806.909393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.909393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.909393 (E_RNA) where: Base-Base interactions energy: -549.885 where: short stacking energy: -245.078 Base-Backbone interact. energy: -0.247 local terms energy: -256.777508 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -38.831 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -739.241566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.241566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.241566 (E_RNA) where: Base-Base interactions energy: -515.289 where: short stacking energy: -209.089 Base-Backbone interact. energy: -0.685 local terms energy: -223.266843 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -749.006172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.006172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.006172 (E_RNA) where: Base-Base interactions energy: -526.595 where: short stacking energy: -211.253 Base-Backbone interact. energy: -2.283 local terms energy: -220.127686 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -650.189170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.189170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.189170 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -206.975 Base-Backbone interact. energy: 5.677 local terms energy: -217.403716 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -627.082456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.082456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.082456 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -184.040 Base-Backbone interact. energy: -2.368 local terms energy: -195.510747 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -44.142 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: 357 Temperature: 1.200000 Total energy: -561.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060608 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.457 local terms energy: -184.085204 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -533.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713988 (E_RNA) where: Base-Base interactions energy: -350.553 where: short stacking energy: -148.356 Base-Backbone interact. energy: 0.911 local terms energy: -184.071507 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -381.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.571783 (E_RNA) where: Base-Base interactions energy: -232.085 where: short stacking energy: -124.271 Base-Backbone interact. energy: 0.381 local terms energy: -149.867121 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -222.819574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.819574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.819574 (E_RNA) where: Base-Base interactions energy: -101.553 where: short stacking energy: -86.442 Base-Backbone interact. energy: -1.059 local terms energy: -120.207716 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -2.442 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -818.395901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.395901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.395901 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -260.641 Base-Backbone interact. energy: -2.027 local terms energy: -250.662993 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -782.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.392747 (E_RNA) where: Base-Base interactions energy: -534.352 where: short stacking energy: -229.855 Base-Backbone interact. energy: 2.798 local terms energy: -250.838863 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -64.374 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -726.953468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.953468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.953468 (E_RNA) where: Base-Base interactions energy: -488.119 where: short stacking energy: -214.241 Base-Backbone interact. energy: -0.515 local terms energy: -238.319284 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -716.695451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.695451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695451 (E_RNA) where: Base-Base interactions energy: -491.081 where: short stacking energy: -190.711 Base-Backbone interact. energy: -2.233 local terms energy: -223.380989 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -650.937323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.937323 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -173.241 Base-Backbone interact. energy: 2.426 local terms energy: -225.994522 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -645.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213474 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -216.362 Base-Backbone interact. energy: -0.466 local terms energy: -200.183169 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -536.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397085 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -152.491 Base-Backbone interact. energy: -1.540 local terms energy: -181.559690 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -560.356293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.356293 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -155.495 Base-Backbone interact. energy: -1.553 local terms energy: -182.595425 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -384.749546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.749546 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.935 local terms energy: -147.596406 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -202.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.032499 (E_RNA) where: Base-Base interactions energy: -77.950 where: short stacking energy: -66.578 Base-Backbone interact. energy: 0.029 local terms energy: -124.111149 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -828.561367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.561367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.561367 (E_RNA) where: Base-Base interactions energy: -574.601 where: short stacking energy: -240.487 Base-Backbone interact. energy: -1.080 local terms energy: -252.880727 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -755.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.988353 (E_RNA) where: Base-Base interactions energy: -532.232 where: short stacking energy: -213.643 Base-Backbone interact. energy: -1.099 local terms energy: -222.657370 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -726.113425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.113425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.113425 (E_RNA) where: Base-Base interactions energy: -500.507 where: short stacking energy: -189.301 Base-Backbone interact. energy: 0.393 local terms energy: -225.999338 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -48.045 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: 359 Temperature: 1.050000 Total energy: -716.653962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.653962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.653962 (E_RNA) where: Base-Base interactions energy: -496.541 where: short stacking energy: -196.611 Base-Backbone interact. energy: -0.960 local terms energy: -219.152465 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -51.454 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -625.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.668224 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -180.496 Base-Backbone interact. energy: -0.912 local terms energy: -203.375324 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -43.509 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -663.022935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.022935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.022935 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -204.414 Base-Backbone interact. energy: -1.026 local terms energy: -224.794550 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.270944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.270944 (E_RNA) where: Base-Base interactions energy: -331.940 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.678 local terms energy: -182.653427 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -579.014555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014555 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -177.205 Base-Backbone interact. energy: -0.476 local terms energy: -180.501606 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -397.538473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.538473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.538473 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -115.801 Base-Backbone interact. energy: -1.770 local terms energy: -160.434208 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -205.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.306468 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.290 local terms energy: -124.132797 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -834.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.616039 (E_RNA) where: Base-Base interactions energy: -584.896 where: short stacking energy: -261.906 Base-Backbone interact. energy: 0.824 local terms energy: -250.543667 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -72.080 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -767.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.487539 (E_RNA) where: Base-Base interactions energy: -532.071 where: short stacking energy: -240.690 Base-Backbone interact. energy: -0.909 local terms energy: -234.507057 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -65.258 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -729.602559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.602559 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -218.939 Base-Backbone interact. energy: -0.380 local terms energy: -229.739968 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -32.188 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -725.511368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.511368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.511368 (E_RNA) where: Base-Base interactions energy: -507.086 where: short stacking energy: -190.285 Base-Backbone interact. energy: -3.750 local terms energy: -214.674833 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -706.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.078042 (E_RNA) where: Base-Base interactions energy: -474.668 where: short stacking energy: -211.496 Base-Backbone interact. energy: -1.556 local terms energy: -229.853678 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -59.850 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -623.734740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734740 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.588 local terms energy: -201.326638 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -563.984756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984756 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -152.598 Base-Backbone interact. energy: -2.148 local terms energy: -184.046312 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -31.805 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -521.825923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.825923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825923 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -151.940 Base-Backbone interact. energy: 2.651 local terms energy: -171.898803 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -36.299 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: 360 Temperature: 1.300000 Total energy: -400.033150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.033150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033150 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -127.287 Base-Backbone interact. energy: 0.162 local terms energy: -168.229395 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -211.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.640972 (E_RNA) where: Base-Base interactions energy: -85.291 where: short stacking energy: -64.580 Base-Backbone interact. energy: 0.709 local terms energy: -127.059658 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: 12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -815.270753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.270753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.270753 (E_RNA) where: Base-Base interactions energy: -568.724 where: short stacking energy: -265.679 Base-Backbone interact. energy: -3.022 local terms energy: -243.525235 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -73.859 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -747.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.659076 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -225.058 Base-Backbone interact. energy: 0.776 local terms energy: -252.109463 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -737.762498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.762498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.762498 (E_RNA) where: Base-Base interactions energy: -500.684 where: short stacking energy: -210.985 Base-Backbone interact. energy: -1.357 local terms energy: -235.721529 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -33.339 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -728.417069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.417069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.417069 (E_RNA) where: Base-Base interactions energy: -517.252 where: short stacking energy: -195.873 Base-Backbone interact. energy: -2.187 local terms energy: -208.977333 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -700.675161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.675161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.675161 (E_RNA) where: Base-Base interactions energy: -465.717 where: short stacking energy: -207.465 Base-Backbone interact. energy: -0.486 local terms energy: -234.473045 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -646.043355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.043355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.043355 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -202.234 Base-Backbone interact. energy: -0.807 local terms energy: -219.310550 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -61.715 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: 361 Temperature: 1.200000 Total energy: -584.422387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422387 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.004 local terms energy: -178.366699 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -39.278 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -494.552638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552638 (E_RNA) where: Base-Base interactions energy: -317.975 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.650 local terms energy: -175.927594 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -395.242079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.242079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242079 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -110.344 Base-Backbone interact. energy: 0.213 local terms energy: -142.187522 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -208.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.106510 (E_RNA) where: Base-Base interactions energy: -87.417 where: short stacking energy: -70.730 Base-Backbone interact. energy: 1.919 local terms energy: -122.609059 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -821.835834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.835834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.835834 (E_RNA) where: Base-Base interactions energy: -567.634 where: short stacking energy: -252.796 Base-Backbone interact. energy: -0.822 local terms energy: -253.380120 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -72.257 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -776.165085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.165085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.165085 (E_RNA) where: Base-Base interactions energy: -530.719 where: short stacking energy: -230.752 Base-Backbone interact. energy: 0.545 local terms energy: -245.990515 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -733.109498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.109498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.109498 (E_RNA) where: Base-Base interactions energy: -501.481 where: short stacking energy: -210.275 Base-Backbone interact. energy: -1.185 local terms energy: -230.443779 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -732.374695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.374695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.374695 (E_RNA) where: Base-Base interactions energy: -510.408 where: short stacking energy: -207.793 Base-Backbone interact. energy: -0.411 local terms energy: -221.555911 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -32.335 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -680.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022186 (E_RNA) where: Base-Base interactions energy: -466.876 where: short stacking energy: -207.749 Base-Backbone interact. energy: 2.136 local terms energy: -215.282166 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -38.373 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -617.089870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.089870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.089870 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.485 local terms energy: -200.400039 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -25.366 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -623.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.721142 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -178.073 Base-Backbone interact. energy: 0.359 local terms energy: -191.266793 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -498.286404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.286404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286404 (E_RNA) where: Base-Base interactions energy: -315.157 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.998 local terms energy: -182.131485 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -384.448548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.448548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.448548 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.744 local terms energy: -161.283816 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -219.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.368603 (E_RNA) where: Base-Base interactions energy: -87.412 where: short stacking energy: -69.858 Base-Backbone interact. energy: 2.009 local terms energy: -133.964954 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -32.648 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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -799.860537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.860537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.860537 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -244.028 Base-Backbone interact. energy: -0.276 local terms energy: -243.977949 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -771.411209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.411209 (E_RNA) where: Base-Base interactions energy: -533.282 where: short stacking energy: -237.874 Base-Backbone interact. energy: 0.049 local terms energy: -238.177630 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -67.321 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -747.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.350066 (E_RNA) where: Base-Base interactions energy: -499.109 where: short stacking energy: -203.552 Base-Backbone interact. energy: 0.064 local terms energy: -248.304458 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -698.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.962286 (E_RNA) where: Base-Base interactions energy: -459.711 where: short stacking energy: -213.894 Base-Backbone interact. energy: -0.432 local terms energy: -238.818730 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -701.459376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.459376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.459376 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -221.342 Base-Backbone interact. energy: -2.075 local terms energy: -217.876993 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -612.212251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.212251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.212251 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -176.462 Base-Backbone interact. energy: -1.475 local terms energy: -192.620802 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -42.906 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -603.247687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247687 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.371 local terms energy: -199.085928 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -536.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907246 (E_RNA) where: Base-Base interactions energy: -333.525 where: short stacking energy: -138.922 Base-Backbone interact. energy: -1.663 local terms energy: -201.718462 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.975 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -419.679852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.679852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.679852 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.998 local terms energy: -165.270193 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -235.485794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.485794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.485794 (E_RNA) where: Base-Base interactions energy: -97.509 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.538 local terms energy: -137.439412 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -787.357698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.357698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.357698 (E_RNA) where: Base-Base interactions energy: -531.967 where: short stacking energy: -241.093 Base-Backbone interact. energy: -0.219 local terms energy: -255.171645 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -805.804012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.804012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.804012 (E_RNA) where: Base-Base interactions energy: -543.635 where: short stacking energy: -248.344 Base-Backbone interact. energy: -0.650 local terms energy: -261.518898 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -733.850159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.850159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.850159 (E_RNA) where: Base-Base interactions energy: -508.393 where: short stacking energy: -219.335 Base-Backbone interact. energy: -2.039 local terms energy: -223.417533 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -720.630827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.630827 (E_RNA) where: Base-Base interactions energy: -486.588 where: short stacking energy: -215.191 Base-Backbone interact. energy: -0.045 local terms energy: -233.998082 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -707.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.008210 (E_RNA) where: Base-Base interactions energy: -492.563 where: short stacking energy: -215.201 Base-Backbone interact. energy: -1.597 local terms energy: -212.849184 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -558.771740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771740 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.209 local terms energy: -192.047681 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.489785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489785 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -162.388 Base-Backbone interact. energy: 0.646 local terms energy: -173.883515 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.140 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -559.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280348 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -153.512 Base-Backbone interact. energy: -1.292 local terms energy: -185.017503 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -388.652383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.652383 (E_RNA) where: Base-Base interactions energy: -237.871 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.258 local terms energy: -150.524001 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -202.482428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.482428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.482428 (E_RNA) where: Base-Base interactions energy: -70.001 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.948 local terms energy: -131.533324 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -793.764026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.764026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.764026 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -229.614 Base-Backbone interact. energy: -1.935 local terms energy: -259.201081 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -799.379329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.379329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.379329 (E_RNA) where: Base-Base interactions energy: -525.641 where: short stacking energy: -240.937 Base-Backbone interact. energy: -0.290 local terms energy: -273.448808 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -75.212 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -715.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.475724 (E_RNA) where: Base-Base interactions energy: -489.589 where: short stacking energy: -202.281 Base-Backbone interact. energy: 0.770 local terms energy: -226.656835 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -56.341 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -705.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.538195 (E_RNA) where: Base-Base interactions energy: -478.859 where: short stacking energy: -223.993 Base-Backbone interact. energy: 0.659 local terms energy: -227.337480 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -688.245832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.245832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.245832 (E_RNA) where: Base-Base interactions energy: -473.360 where: short stacking energy: -189.590 Base-Backbone interact. energy: -0.656 local terms energy: -214.229313 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -582.523504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523504 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -176.385 Base-Backbone interact. energy: 0.532 local terms energy: -199.587048 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -517.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550248 (E_RNA) where: Base-Base interactions energy: -341.587 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.336 local terms energy: -175.626918 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -572.145523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145523 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -169.904 Base-Backbone interact. energy: 0.297 local terms energy: -201.779446 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -49.288 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -461.997809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997809 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.970 local terms energy: -164.663057 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -263.237372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.237372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.237372 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.326 local terms energy: -140.157971 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -808.732638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.732638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.732638 (E_RNA) where: Base-Base interactions energy: -539.667 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.848 local terms energy: -268.218076 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -72.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -801.770134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.770134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.770134 (E_RNA) where: Base-Base interactions energy: -547.187 where: short stacking energy: -258.108 Base-Backbone interact. energy: -0.582 local terms energy: -254.002059 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -70.612 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -713.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.033560 (E_RNA) where: Base-Base interactions energy: -494.412 where: short stacking energy: -197.111 Base-Backbone interact. energy: -0.355 local terms energy: -218.266346 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -52.187 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -705.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.711798 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -232.641 Base-Backbone interact. energy: -0.149 local terms energy: -220.983021 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -694.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.312311 (E_RNA) where: Base-Base interactions energy: -484.850 where: short stacking energy: -197.773 Base-Backbone interact. energy: -0.502 local terms energy: -208.960471 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -570.874976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874976 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.190 local terms energy: -180.333648 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -15.447 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -627.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.210604 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.432 local terms energy: -189.997496 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -504.752845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752845 (E_RNA) where: Base-Base interactions energy: -339.164 where: short stacking energy: -136.362 Base-Backbone interact. energy: -2.588 local terms energy: -163.000671 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -397.276647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.276647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276647 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.809 local terms energy: -170.641772 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -258.509266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509266 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.870 local terms energy: -119.162255 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -795.978824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.978824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.978824 (E_RNA) where: Base-Base interactions energy: -550.112 where: short stacking energy: -233.260 Base-Backbone interact. energy: -2.459 local terms energy: -243.407590 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -36.269 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -821.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.135211 (E_RNA) where: Base-Base interactions energy: -572.342 where: short stacking energy: -258.480 Base-Backbone interact. energy: -1.052 local terms energy: -247.741460 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -73.285 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -731.267313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.267313 (E_RNA) where: Base-Base interactions energy: -509.468 where: short stacking energy: -200.512 Base-Backbone interact. energy: -1.432 local terms energy: -220.366408 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -51.212 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -721.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.689460 (E_RNA) where: Base-Base interactions energy: -509.865 where: short stacking energy: -208.835 Base-Backbone interact. energy: -0.163 local terms energy: -211.661139 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -690.386131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.386131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.386131 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.099 local terms energy: -235.539255 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -63.934 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -645.494057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.494057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.494057 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -187.627 Base-Backbone interact. energy: -1.157 local terms energy: -216.866773 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -543.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963223 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.920 local terms energy: -170.936129 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -536.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389323 (E_RNA) where: Base-Base interactions energy: -349.459 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.973 local terms energy: -185.957028 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -37.140 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -389.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629605 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -112.414 Base-Backbone interact. energy: 1.273 local terms energy: -142.421368 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -273.926402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.926402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.926402 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.396 local terms energy: -140.870615 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -826.443591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.443591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.443591 (E_RNA) where: Base-Base interactions energy: -558.664 where: short stacking energy: -253.795 Base-Backbone interact. energy: -1.526 local terms energy: -266.253584 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -79.859 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -766.357024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.357024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.357024 (E_RNA) where: Base-Base interactions energy: -519.072 where: short stacking energy: -226.788 Base-Backbone interact. energy: -1.600 local terms energy: -245.685371 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -727.846851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.846851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.846851 (E_RNA) where: Base-Base interactions energy: -494.478 where: short stacking energy: -213.237 Base-Backbone interact. energy: -0.053 local terms energy: -233.315749 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -704.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.284123 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -197.405 Base-Backbone interact. energy: -2.365 local terms energy: -202.298069 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -708.289395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.289395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.289395 (E_RNA) where: Base-Base interactions energy: -474.448 where: short stacking energy: -211.879 Base-Backbone interact. energy: 0.048 local terms energy: -233.889517 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -63.084 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -634.895465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.895465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.895465 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -204.788 Base-Backbone interact. energy: 0.951 local terms energy: -197.128414 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -529.133083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133083 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -145.975 Base-Backbone interact. energy: -1.651 local terms energy: -170.131558 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -535.282210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.282210 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.194 local terms energy: -182.731527 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -398.738537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.738537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.738537 (E_RNA) where: Base-Base interactions energy: -247.581 where: short stacking energy: -116.882 Base-Backbone interact. energy: 1.228 local terms energy: -152.385694 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -21.821 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -205.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640819 (E_RNA) where: Base-Base interactions energy: -80.290 where: short stacking energy: -42.077 Base-Backbone interact. energy: 0.426 local terms energy: -125.776334 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -812.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.511932 (E_RNA) where: Base-Base interactions energy: -552.697 where: short stacking energy: -242.625 Base-Backbone interact. energy: -0.394 local terms energy: -259.420602 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -767.753785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.753785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.753785 (E_RNA) where: Base-Base interactions energy: -536.477 where: short stacking energy: -242.200 Base-Backbone interact. energy: -2.176 local terms energy: -229.101352 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -736.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.840192 (E_RNA) where: Base-Base interactions energy: -516.004 where: short stacking energy: -218.635 Base-Backbone interact. energy: -0.103 local terms energy: -220.733166 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -36.705 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -712.280316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.280316 (E_RNA) where: Base-Base interactions energy: -467.415 where: short stacking energy: -221.151 Base-Backbone interact. energy: -0.285 local terms energy: -244.580555 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -68.552 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -689.951855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.951855 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -192.693 Base-Backbone interact. energy: -2.971 local terms energy: -201.346903 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -626.777571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.777571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777571 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.250 local terms energy: -196.469281 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -45.769 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: 369 Temperature: 1.200000 Total energy: -515.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196998 (E_RNA) where: Base-Base interactions energy: -326.674 where: short stacking energy: -147.336 Base-Backbone interact. energy: 0.386 local terms energy: -188.908269 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -527.638207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638207 (E_RNA) where: Base-Base interactions energy: -337.113 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.125 local terms energy: -190.399688 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -388.848610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.848610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848610 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.251 local terms energy: -142.510721 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -203.595231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.595231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.595231 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -61.271 Base-Backbone interact. energy: 1.463 local terms energy: -132.643805 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -815.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.090998 (E_RNA) where: Base-Base interactions energy: -560.531 where: short stacking energy: -261.917 Base-Backbone interact. energy: -0.585 local terms energy: -253.974377 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -763.546528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.546528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.546528 (E_RNA) where: Base-Base interactions energy: -535.980 where: short stacking energy: -234.032 Base-Backbone interact. energy: -1.048 local terms energy: -226.518505 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -59.779 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -720.745535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.745535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.745535 (E_RNA) where: Base-Base interactions energy: -487.104 where: short stacking energy: -227.377 Base-Backbone interact. energy: -0.445 local terms energy: -233.197004 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -732.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.224141 (E_RNA) where: Base-Base interactions energy: -515.727 where: short stacking energy: -227.044 Base-Backbone interact. energy: 0.030 local terms energy: -216.527972 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -692.743755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.743755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.743755 (E_RNA) where: Base-Base interactions energy: -486.075 where: short stacking energy: -201.626 Base-Backbone interact. energy: -1.438 local terms energy: -205.230422 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -640.863922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.863922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.863922 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -188.226 Base-Backbone interact. energy: 2.528 local terms energy: -203.428579 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -56.205 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -547.014052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014052 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.348 local terms energy: -198.029658 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -483.133798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133798 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -147.218 Base-Backbone interact. energy: -1.377 local terms energy: -179.289205 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -407.177675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.177675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.177675 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.717 local terms energy: -162.222952 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -23.348 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -196.070525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070525 (E_RNA) where: Base-Base interactions energy: -76.334 where: short stacking energy: -57.571 Base-Backbone interact. energy: 0.014 local terms energy: -119.750374 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -813.578425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.578425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.578425 (E_RNA) where: Base-Base interactions energy: -550.763 where: short stacking energy: -259.609 Base-Backbone interact. energy: -0.662 local terms energy: -262.153834 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -767.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.895279 (E_RNA) where: Base-Base interactions energy: -527.440 where: short stacking energy: -228.333 Base-Backbone interact. energy: -2.032 local terms energy: -238.422919 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.329 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -734.547105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.547105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.547105 (E_RNA) where: Base-Base interactions energy: -489.025 where: short stacking energy: -231.141 Base-Backbone interact. energy: -1.471 local terms energy: -244.050308 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -69.732 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -724.534812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.534812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.534812 (E_RNA) where: Base-Base interactions energy: -495.598 where: short stacking energy: -205.899 Base-Backbone interact. energy: -0.736 local terms energy: -228.200686 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -32.178 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -665.220723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.220723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.220723 (E_RNA) where: Base-Base interactions energy: -465.884 where: short stacking energy: -203.394 Base-Backbone interact. energy: -0.627 local terms energy: -198.710429 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -647.394080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.394080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.394080 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -188.457 Base-Backbone interact. energy: -1.009 local terms energy: -208.599027 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -544.109515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109515 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -162.585 Base-Backbone interact. energy: -1.201 local terms energy: -183.668166 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -509.452998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.452998 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.130 local terms energy: -190.523943 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -40.017 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -387.956805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.956805 (E_RNA) where: Base-Base interactions energy: -245.370 where: short stacking energy: -122.008 Base-Backbone interact. energy: 0.492 local terms energy: -143.078040 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -194.758350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.758350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.758350 (E_RNA) where: Base-Base interactions energy: -80.892 where: short stacking energy: -61.790 Base-Backbone interact. energy: 2.616 local terms energy: -116.482479 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -810.083127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.083127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.083127 (E_RNA) where: Base-Base interactions energy: -551.090 where: short stacking energy: -244.776 Base-Backbone interact. energy: -0.166 local terms energy: -258.827118 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -772.287074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.287074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.287074 (E_RNA) where: Base-Base interactions energy: -536.959 where: short stacking energy: -229.784 Base-Backbone interact. energy: 0.587 local terms energy: -235.914786 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -731.436102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.436102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.436102 (E_RNA) where: Base-Base interactions energy: -509.997 where: short stacking energy: -229.210 Base-Backbone interact. energy: -0.169 local terms energy: -221.270657 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -735.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.094312 (E_RNA) where: Base-Base interactions energy: -502.584 where: short stacking energy: -217.263 Base-Backbone interact. energy: -0.333 local terms energy: -232.177722 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -674.614011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.614011 (E_RNA) where: Base-Base interactions energy: -459.487 where: short stacking energy: -201.073 Base-Backbone interact. energy: -0.127 local terms energy: -215.000678 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -63.169 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -632.273514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.273514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.273514 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -181.532 Base-Backbone interact. energy: -1.647 local terms energy: -197.539876 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -496.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.717230 (E_RNA) where: Base-Base interactions energy: -316.272 where: short stacking energy: -157.974 Base-Backbone interact. energy: -2.741 local terms energy: -177.704413 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -528.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144153 (E_RNA) where: Base-Base interactions energy: -337.139 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.041 local terms energy: -190.963864 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -362.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.458167 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -110.452 Base-Backbone interact. energy: 1.582 local terms energy: -146.881880 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -241.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.329489 (E_RNA) where: Base-Base interactions energy: -107.868 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.608 local terms energy: -132.853555 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: 8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -818.345682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.345682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.345682 (E_RNA) where: Base-Base interactions energy: -555.417 where: short stacking energy: -253.764 Base-Backbone interact. energy: -0.909 local terms energy: -262.020162 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -769.106413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.106413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.106413 (E_RNA) where: Base-Base interactions energy: -514.294 where: short stacking energy: -227.876 Base-Backbone interact. energy: -0.385 local terms energy: -254.426561 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -37.513 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -730.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.617487 (E_RNA) where: Base-Base interactions energy: -493.627 where: short stacking energy: -234.470 Base-Backbone interact. energy: -1.108 local terms energy: -235.883139 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -747.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.553139 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -213.206 Base-Backbone interact. energy: -1.163 local terms energy: -232.221500 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -66.156 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -690.145736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.145736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.145736 (E_RNA) where: Base-Base interactions energy: -487.846 where: short stacking energy: -188.330 Base-Backbone interact. energy: 0.120 local terms energy: -202.419407 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -653.415088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.415088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.415088 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -181.691 Base-Backbone interact. energy: -2.136 local terms energy: -210.917789 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -45.101 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -497.385724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385724 (E_RNA) where: Base-Base interactions energy: -304.921 where: short stacking energy: -139.233 Base-Backbone interact. energy: -1.902 local terms energy: -190.562696 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -29.992 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -501.521188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521188 (E_RNA) where: Base-Base interactions energy: -312.424 where: short stacking energy: -146.279 Base-Backbone interact. energy: 0.122 local terms energy: -189.219956 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -33.868 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -376.186038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186038 (E_RNA) where: Base-Base interactions energy: -234.119 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.571 local terms energy: -141.496141 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -220.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505586 (E_RNA) where: Base-Base interactions energy: -73.498 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.610 local terms energy: -146.397497 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -811.352863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.352863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.352863 (E_RNA) where: Base-Base interactions energy: -551.842 where: short stacking energy: -252.499 Base-Backbone interact. energy: -0.099 local terms energy: -259.411919 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -759.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.109638 (E_RNA) where: Base-Base interactions energy: -518.579 where: short stacking energy: -230.298 Base-Backbone interact. energy: 0.788 local terms energy: -241.318681 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -71.332 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -787.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.123044 (E_RNA) where: Base-Base interactions energy: -542.948 where: short stacking energy: -236.357 Base-Backbone interact. energy: -1.078 local terms energy: -243.097032 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -72.960 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -769.393356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.393356 (E_RNA) where: Base-Base interactions energy: -520.020 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.808 local terms energy: -248.564818 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -661.701778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.701778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.701778 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -189.939 Base-Backbone interact. energy: 0.148 local terms energy: -224.004526 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -616.338982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338982 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -188.675 Base-Backbone interact. energy: -3.794 local terms energy: -194.089460 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -42.854 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -500.976184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976184 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.369 local terms energy: -189.169957 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -37.670 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: 374 Temperature: 1.250000 Total energy: -479.070826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.070826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.070826 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -124.920 Base-Backbone interact. energy: 1.660 local terms energy: -165.324135 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -25.785 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -403.342484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.342484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342484 (E_RNA) where: Base-Base interactions energy: -238.080 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.520 local terms energy: -164.742685 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -204.036906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.036906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.036906 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -44.939 Base-Backbone interact. energy: 5.736 local terms energy: -137.138289 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -801.273863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.273863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.273863 (E_RNA) where: Base-Base interactions energy: -562.701 where: short stacking energy: -249.780 Base-Backbone interact. energy: -0.542 local terms energy: -238.030661 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -809.131081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.131081 (E_RNA) where: Base-Base interactions energy: -558.091 where: short stacking energy: -247.108 Base-Backbone interact. energy: -2.744 local terms energy: -248.295963 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -758.882821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.882821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.882821 (E_RNA) where: Base-Base interactions energy: -511.369 where: short stacking energy: -225.843 Base-Backbone interact. energy: -1.468 local terms energy: -246.045595 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -70.902 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -736.607489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.607489 (E_RNA) where: Base-Base interactions energy: -493.202 where: short stacking energy: -205.480 Base-Backbone interact. energy: -0.374 local terms energy: -243.030707 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -642.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.428610 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -186.676 Base-Backbone interact. energy: -0.601 local terms energy: -226.142204 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -50.650 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -532.114354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114354 (E_RNA) where: Base-Base interactions energy: -332.209 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.830 local terms energy: -199.075616 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -594.992724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992724 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.293 local terms energy: -201.115925 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -490.162042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162042 (E_RNA) where: Base-Base interactions energy: -311.332 where: short stacking energy: -139.230 Base-Backbone interact. energy: -1.429 local terms energy: -177.400991 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -380.723992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.723992 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.982 local terms energy: -138.903566 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -231.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.218559 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -70.470 Base-Backbone interact. energy: -0.450 local terms energy: -139.860044 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -804.861967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.861967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.861967 (E_RNA) where: Base-Base interactions energy: -556.537 where: short stacking energy: -247.290 Base-Backbone interact. energy: -0.929 local terms energy: -247.395621 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -804.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.805326 (E_RNA) where: Base-Base interactions energy: -566.104 where: short stacking energy: -244.352 Base-Backbone interact. energy: -2.373 local terms energy: -236.328101 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -67.538 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -760.751164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.751164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.751164 (E_RNA) where: Base-Base interactions energy: -518.582 where: short stacking energy: -223.764 Base-Backbone interact. energy: -0.250 local terms energy: -241.919705 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -64.938 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -736.492715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.492715 (E_RNA) where: Base-Base interactions energy: -519.100 where: short stacking energy: -221.259 Base-Backbone interact. energy: -1.509 local terms energy: -215.883547 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -670.502173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.502173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.502173 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -203.335 Base-Backbone interact. energy: -0.441 local terms energy: -227.094657 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -541.406390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.406390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406390 (E_RNA) where: Base-Base interactions energy: -360.910 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.393 local terms energy: -180.103015 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102423 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.591 local terms energy: -197.170985 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -503.125974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.125974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125974 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.139 local terms energy: -165.733977 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -378.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.434783 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.019 local terms energy: -137.781281 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -239.518612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.518612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.518612 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -70.657 Base-Backbone interact. energy: 1.039 local terms energy: -138.734635 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: 3.285 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -817.634815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.634815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.634815 (E_RNA) where: Base-Base interactions energy: -573.130 where: short stacking energy: -243.300 Base-Backbone interact. energy: 0.519 local terms energy: -245.023789 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -66.421 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -794.961189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.961189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.961189 (E_RNA) where: Base-Base interactions energy: -546.697 where: short stacking energy: -249.170 Base-Backbone interact. energy: 0.242 local terms energy: -248.506242 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -757.733803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.733803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.733803 (E_RNA) where: Base-Base interactions energy: -509.550 where: short stacking energy: -228.740 Base-Backbone interact. energy: 1.177 local terms energy: -249.361045 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -719.282775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.282775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.282775 (E_RNA) where: Base-Base interactions energy: -496.733 where: short stacking energy: -210.612 Base-Backbone interact. energy: -0.657 local terms energy: -221.892701 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -59.989 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -647.884310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.884310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.884310 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -208.165 Base-Backbone interact. energy: -0.228 local terms energy: -218.609862 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -59.936 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -591.105722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105722 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.932 local terms energy: -209.956551 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -521.942622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.942622 (E_RNA) where: Base-Base interactions energy: -350.290 where: short stacking energy: -164.184 Base-Backbone interact. energy: 0.081 local terms energy: -171.733859 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -37.730 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -402.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.579799 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -122.540 Base-Backbone interact. energy: -1.717 local terms energy: -177.522133 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -458.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.297601 (E_RNA) where: Base-Base interactions energy: -282.421 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.728 local terms energy: -175.149012 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -26.659 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -237.129232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.129232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129232 (E_RNA) where: Base-Base interactions energy: -111.049 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.170 local terms energy: -125.910927 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: 9.343 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -808.884619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.884619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.884619 (E_RNA) where: Base-Base interactions energy: -551.157 where: short stacking energy: -237.703 Base-Backbone interact. energy: -2.696 local terms energy: -255.031589 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -69.253 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -803.376842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.376842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.376842 (E_RNA) where: Base-Base interactions energy: -536.466 where: short stacking energy: -239.999 Base-Backbone interact. energy: -1.656 local terms energy: -265.254738 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -758.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.349724 (E_RNA) where: Base-Base interactions energy: -526.627 where: short stacking energy: -230.086 Base-Backbone interact. energy: -0.616 local terms energy: -231.105918 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -735.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.980500 (E_RNA) where: Base-Base interactions energy: -510.479 where: short stacking energy: -204.867 Base-Backbone interact. energy: 1.429 local terms energy: -226.930873 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -26.247 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -655.807949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.807949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.807949 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -208.422 Base-Backbone interact. energy: 1.320 local terms energy: -217.976020 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -59.860 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -591.274206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274206 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -178.585 Base-Backbone interact. energy: 0.465 local terms energy: -196.334510 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -490.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029459 (E_RNA) where: Base-Base interactions energy: -309.497 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.537 local terms energy: -179.995313 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -393.653779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.653779 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.651 local terms energy: -155.742334 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -482.803610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.803610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803610 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -121.144 Base-Backbone interact. energy: 1.448 local terms energy: -177.369379 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -212.399925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399925 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.459 local terms energy: -120.045396 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -806.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.715213 (E_RNA) where: Base-Base interactions energy: -551.230 where: short stacking energy: -240.458 Base-Backbone interact. energy: -1.861 local terms energy: -253.624508 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -790.281226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.281226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.281226 (E_RNA) where: Base-Base interactions energy: -537.673 where: short stacking energy: -240.631 Base-Backbone interact. energy: -0.594 local terms energy: -252.013823 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -72.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -766.039995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.039995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039995 (E_RNA) where: Base-Base interactions energy: -516.154 where: short stacking energy: -233.834 Base-Backbone interact. energy: -0.736 local terms energy: -249.149517 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -696.476571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.476571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.476571 (E_RNA) where: Base-Base interactions energy: -475.899 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.225 local terms energy: -220.352624 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -56.936 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -659.226341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.226341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.226341 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -188.916 Base-Backbone interact. energy: -0.536 local terms energy: -223.322678 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -531.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160901 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -158.817 Base-Backbone interact. energy: -1.424 local terms energy: -189.771425 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -33.499 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -586.215169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215169 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -168.915 Base-Backbone interact. energy: 0.912 local terms energy: -196.732570 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -471.082600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.082600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.082600 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -140.538 Base-Backbone interact. energy: 1.987 local terms energy: -162.740870 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -402.889415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.889415 (E_RNA) where: Base-Base interactions energy: -256.021 where: short stacking energy: -111.073 Base-Backbone interact. energy: 1.957 local terms energy: -148.825973 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -215.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.854185 (E_RNA) where: Base-Base interactions energy: -86.077 where: short stacking energy: -45.873 Base-Backbone interact. energy: 0.554 local terms energy: -130.330823 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -827.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.900445 (E_RNA) where: Base-Base interactions energy: -568.856 where: short stacking energy: -251.411 Base-Backbone interact. energy: -0.172 local terms energy: -258.872218 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -791.572714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.572714 (E_RNA) where: Base-Base interactions energy: -547.057 where: short stacking energy: -252.679 Base-Backbone interact. energy: -0.257 local terms energy: -244.259023 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -755.076371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.076371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.076371 (E_RNA) where: Base-Base interactions energy: -526.278 where: short stacking energy: -227.502 Base-Backbone interact. energy: 0.235 local terms energy: -229.033433 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -742.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.093719 (E_RNA) where: Base-Base interactions energy: -506.134 where: short stacking energy: -205.797 Base-Backbone interact. energy: -1.338 local terms energy: -234.621791 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -656.541162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.541162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.541162 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -191.569 Base-Backbone interact. energy: 0.483 local terms energy: -227.801492 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -550.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429334 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -174.975 Base-Backbone interact. energy: -1.528 local terms energy: -194.579813 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -542.077867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077867 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -176.226 Base-Backbone interact. energy: 0.837 local terms energy: -177.353052 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -469.648732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.648732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.648732 (E_RNA) where: Base-Base interactions energy: -304.565 where: short stacking energy: -150.829 Base-Backbone interact. energy: 0.194 local terms energy: -165.277922 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -436.352539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.352539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.352539 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -115.933 Base-Backbone interact. energy: -2.531 local terms energy: -174.867653 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -22.617 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -207.193367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.193367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.193367 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -65.479 Base-Backbone interact. energy: 3.052 local terms energy: -124.919825 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: 12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -827.621130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.621130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.621130 (E_RNA) where: Base-Base interactions energy: -569.006 where: short stacking energy: -258.670 Base-Backbone interact. energy: -0.294 local terms energy: -258.321697 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -74.589 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -810.823630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.823630 (E_RNA) where: Base-Base interactions energy: -549.829 where: short stacking energy: -243.328 Base-Backbone interact. energy: -0.292 local terms energy: -260.702167 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -757.453119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.453119 (E_RNA) where: Base-Base interactions energy: -541.406 where: short stacking energy: -247.452 Base-Backbone interact. energy: -0.532 local terms energy: -215.514733 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -68.310 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -722.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768794 (E_RNA) where: Base-Base interactions energy: -490.618 where: short stacking energy: -217.782 Base-Backbone interact. energy: -0.081 local terms energy: -232.070304 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -641.309621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.309621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.309621 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -196.379 Base-Backbone interact. energy: -1.158 local terms energy: -205.857440 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -552.953256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953256 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -172.619 Base-Backbone interact. energy: 0.265 local terms energy: -195.947022 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -42.778 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -508.317358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317358 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -124.829 Base-Backbone interact. energy: 0.263 local terms energy: -165.996093 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -21.757 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -444.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.686190 (E_RNA) where: Base-Base interactions energy: -289.222 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.145 local terms energy: -155.318479 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -447.955090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.955090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.955090 (E_RNA) where: Base-Base interactions energy: -290.357 where: short stacking energy: -126.457 Base-Backbone interact. energy: -1.515 local terms energy: -156.083492 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -215.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.540374 (E_RNA) where: Base-Base interactions energy: -100.788 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.946 local terms energy: -113.806183 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -825.362381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.362381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.362381 (E_RNA) where: Base-Base interactions energy: -573.488 where: short stacking energy: -256.231 Base-Backbone interact. energy: 0.491 local terms energy: -252.364920 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -811.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.437643 (E_RNA) where: Base-Base interactions energy: -553.645 where: short stacking energy: -257.967 Base-Backbone interact. energy: -1.114 local terms energy: -256.678650 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -730.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.938615 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -223.566 Base-Backbone interact. energy: 0.904 local terms energy: -221.531707 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -54.944 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -728.407706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.407706 (E_RNA) where: Base-Base interactions energy: -510.241 where: short stacking energy: -209.094 Base-Backbone interact. energy: -1.300 local terms energy: -216.866974 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -662.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.551701 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -210.503 Base-Backbone interact. energy: 0.319 local terms energy: -223.075557 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -531.088631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088631 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.247 local terms energy: -175.098951 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -36.680 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -536.953519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.953519 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -155.471 Base-Backbone interact. energy: 0.545 local terms energy: -188.514196 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -28.899 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -462.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.707553 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -141.828 Base-Backbone interact. energy: 2.834 local terms energy: -171.114907 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -27.081 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -402.654384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.654384 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.002 local terms energy: -151.892546 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -9.041 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -229.137946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137946 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.953 local terms energy: -134.949438 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -823.898020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.898020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.898020 (E_RNA) where: Base-Base interactions energy: -566.909 where: short stacking energy: -258.220 Base-Backbone interact. energy: -0.435 local terms energy: -256.554395 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -77.125 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -798.558236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.558236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.558236 (E_RNA) where: Base-Base interactions energy: -551.898 where: short stacking energy: -250.947 Base-Backbone interact. energy: 0.202 local terms energy: -246.862000 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -726.918390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.918390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.918390 (E_RNA) where: Base-Base interactions energy: -507.936 where: short stacking energy: -211.266 Base-Backbone interact. energy: -3.540 local terms energy: -215.442312 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -738.517872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.517872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.517872 (E_RNA) where: Base-Base interactions energy: -508.395 where: short stacking energy: -207.827 Base-Backbone interact. energy: -0.121 local terms energy: -230.001334 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -673.522997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.522997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.522997 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.079 local terms energy: -233.831934 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -583.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657381 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -179.011 Base-Backbone interact. energy: -1.425 local terms energy: -188.465197 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -517.086589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.086589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086589 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -146.649 Base-Backbone interact. energy: 0.490 local terms energy: -186.216727 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -30.055 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -452.325016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.325016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325016 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.859 local terms energy: -165.609779 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -412.496650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.496650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.496650 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.787 local terms energy: -171.881752 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -197.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.970607 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -49.480 Base-Backbone interact. energy: -5.121 local terms energy: -120.143517 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: 9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -823.822402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.822402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.822402 (E_RNA) where: Base-Base interactions energy: -566.433 where: short stacking energy: -266.896 Base-Backbone interact. energy: 0.309 local terms energy: -257.698956 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -78.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -805.991171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.991171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.991171 (E_RNA) where: Base-Base interactions energy: -551.098 where: short stacking energy: -244.200 Base-Backbone interact. energy: -0.437 local terms energy: -254.455781 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -74.352 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -754.111169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.111169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.111169 (E_RNA) where: Base-Base interactions energy: -535.621 where: short stacking energy: -236.853 Base-Backbone interact. energy: -1.256 local terms energy: -217.233915 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -26.799 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -699.796131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.796131 (E_RNA) where: Base-Base interactions energy: -494.373 where: short stacking energy: -207.582 Base-Backbone interact. energy: -0.493 local terms energy: -204.930013 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -642.634630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.634630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.634630 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -185.337 Base-Backbone interact. energy: 3.242 local terms energy: -219.901449 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -30.990 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -569.776993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.776993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776993 (E_RNA) where: Base-Base interactions energy: -363.182 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.794 local terms energy: -205.800810 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -522.213058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213058 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -156.710 Base-Backbone interact. energy: 0.096 local terms energy: -189.131936 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -512.108213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108213 (E_RNA) where: Base-Base interactions energy: -333.334 where: short stacking energy: -164.429 Base-Backbone interact. energy: 1.403 local terms energy: -180.177298 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -404.356375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356375 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.547 local terms energy: -167.295895 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -205.974149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.974149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.974149 (E_RNA) where: Base-Base interactions energy: -78.969 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.520 local terms energy: -126.485017 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -0.107 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -833.217628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.217628 (E_RNA) where: Base-Base interactions energy: -577.807 where: short stacking energy: -272.602 Base-Backbone interact. energy: -0.786 local terms energy: -254.624568 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -784.067248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.067248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.067248 (E_RNA) where: Base-Base interactions energy: -550.402 where: short stacking energy: -244.837 Base-Backbone interact. energy: -0.896 local terms energy: -232.769585 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -790.415677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.415677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.415677 (E_RNA) where: Base-Base interactions energy: -548.496 where: short stacking energy: -245.718 Base-Backbone interact. energy: -0.368 local terms energy: -241.551427 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -674.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.212405 (E_RNA) where: Base-Base interactions energy: -447.481 where: short stacking energy: -195.469 Base-Backbone interact. energy: -0.089 local terms energy: -226.641718 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -54.474 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -680.958241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.958241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.958241 (E_RNA) where: Base-Base interactions energy: -472.726 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.867 local terms energy: -207.365707 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559624 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -172.029 Base-Backbone interact. energy: -1.674 local terms energy: -197.829643 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -38.373 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -524.039955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.039955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039955 (E_RNA) where: Base-Base interactions energy: -325.966 where: short stacking energy: -162.400 Base-Backbone interact. energy: 0.070 local terms energy: -198.143310 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -32.322 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -514.706990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.706990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706990 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -147.762 Base-Backbone interact. energy: -1.086 local terms energy: -201.414010 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -431.331210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.331210 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -125.748 Base-Backbone interact. energy: -0.625 local terms energy: -161.219897 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -23.381 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -203.652147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.652147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.652147 (E_RNA) where: Base-Base interactions energy: -82.779 where: short stacking energy: -71.469 Base-Backbone interact. energy: -1.937 local terms energy: -118.935207 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: 5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -837.189680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.189680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.189680 (E_RNA) where: Base-Base interactions energy: -569.864 where: short stacking energy: -276.112 Base-Backbone interact. energy: -0.379 local terms energy: -266.946647 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -787.288289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.288289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288289 (E_RNA) where: Base-Base interactions energy: -538.990 where: short stacking energy: -216.327 Base-Backbone interact. energy: 0.137 local terms energy: -248.434990 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -69.627 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -782.052925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.052925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.052925 (E_RNA) where: Base-Base interactions energy: -538.177 where: short stacking energy: -232.558 Base-Backbone interact. energy: -1.740 local terms energy: -242.135540 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -74.668 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -647.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.218137 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -189.320 Base-Backbone interact. energy: -0.547 local terms energy: -200.051851 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -700.484543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.484543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.484543 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -212.061 Base-Backbone interact. energy: 0.321 local terms energy: -219.819597 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -56.382 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -581.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430856 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -168.171 Base-Backbone interact. energy: -1.524 local terms energy: -196.814378 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -519.265769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.265769 (E_RNA) where: Base-Base interactions energy: -330.835 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.503 local terms energy: -187.927919 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -33.254 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: 386 Temperature: 1.250000 Total energy: -484.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.489648 (E_RNA) where: Base-Base interactions energy: -322.440 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.847 local terms energy: -161.202089 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -394.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183108 (E_RNA) where: Base-Base interactions energy: -247.053 where: short stacking energy: -101.103 Base-Backbone interact. energy: -2.127 local terms energy: -145.003106 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -9.724 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -250.693302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.693302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.693302 (E_RNA) where: Base-Base interactions energy: -123.694 where: short stacking energy: -97.556 Base-Backbone interact. energy: 0.625 local terms energy: -127.624205 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -10.935 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -836.962431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.962431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.962431 (E_RNA) where: Base-Base interactions energy: -552.607 where: short stacking energy: -259.725 Base-Backbone interact. energy: -0.735 local terms energy: -283.621269 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -813.255243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.255243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.255243 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -225.304 Base-Backbone interact. energy: 0.280 local terms energy: -243.785831 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -787.609447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.609447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.609447 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -241.206 Base-Backbone interact. energy: -1.532 local terms energy: -252.592023 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -738.066584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.066584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.066584 (E_RNA) where: Base-Base interactions energy: -517.288 where: short stacking energy: -211.458 Base-Backbone interact. energy: -2.196 local terms energy: -218.582202 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -55.172 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -635.676615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.676615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.676615 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.767 local terms energy: -208.187619 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -594.752044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752044 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.610 local terms energy: -209.503272 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -36.191 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -552.247436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.247436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.247436 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.497 local terms energy: -190.502310 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -473.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854177 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.738 local terms energy: -173.300786 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -405.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.923232 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -105.055 Base-Backbone interact. energy: 1.124 local terms energy: -146.193572 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -246.777466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.777466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.777466 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -80.848 Base-Backbone interact. energy: -1.976 local terms energy: -125.787716 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -819.694507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.694507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.694507 (E_RNA) where: Base-Base interactions energy: -570.686 where: short stacking energy: -254.345 Base-Backbone interact. energy: -0.404 local terms energy: -248.605259 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -797.604821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.604821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.604821 (E_RNA) where: Base-Base interactions energy: -548.669 where: short stacking energy: -232.854 Base-Backbone interact. energy: 0.404 local terms energy: -249.338991 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -788.405503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.405503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.405503 (E_RNA) where: Base-Base interactions energy: -535.243 where: short stacking energy: -246.608 Base-Backbone interact. energy: -0.210 local terms energy: -252.953012 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -71.856 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -698.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.582987 (E_RNA) where: Base-Base interactions energy: -487.057 where: short stacking energy: -213.741 Base-Backbone interact. energy: -0.261 local terms energy: -211.264652 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -663.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.419767 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.266 local terms energy: -224.456321 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -584.236515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.236515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236515 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -176.113 Base-Backbone interact. energy: -1.341 local terms energy: -185.383396 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -486.610318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610318 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.937 local terms energy: -173.970590 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -27.935 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -523.270466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270466 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -173.831 Base-Backbone interact. energy: 2.128 local terms energy: -187.781663 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -43.101 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: 388 Temperature: 1.300000 Total energy: -407.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455006 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.680 local terms energy: -156.241389 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -218.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.887180 (E_RNA) where: Base-Base interactions energy: -85.981 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.813 local terms energy: -132.092839 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -833.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.326600 (E_RNA) where: Base-Base interactions energy: -569.301 where: short stacking energy: -275.697 Base-Backbone interact. energy: -0.755 local terms energy: -263.270806 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -803.749017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.749017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.749017 (E_RNA) where: Base-Base interactions energy: -547.315 where: short stacking energy: -244.481 Base-Backbone interact. energy: -0.167 local terms energy: -256.266233 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -777.015080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.015080 (E_RNA) where: Base-Base interactions energy: -540.049 where: short stacking energy: -224.916 Base-Backbone interact. energy: -2.543 local terms energy: -234.422895 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -31.720 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -676.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.339481 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -209.869 Base-Backbone interact. energy: -0.635 local terms energy: -226.987595 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -25.895 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -667.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.589472 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -197.240 Base-Backbone interact. energy: -1.529 local terms energy: -214.076868 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.632805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632805 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -172.431 Base-Backbone interact. energy: -2.385 local terms energy: -179.586371 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -524.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.418962 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -164.982 Base-Backbone interact. energy: 0.721 local terms energy: -188.578484 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -36.514 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: 389 Temperature: 1.250000 Total energy: -523.169367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169367 (E_RNA) where: Base-Base interactions energy: -341.230 where: short stacking energy: -158.954 Base-Backbone interact. energy: 0.471 local terms energy: -182.410916 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -36.198 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -413.719676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.719676 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -126.413 Base-Backbone interact. energy: 2.269 local terms energy: -157.223220 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -14.365 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -197.398784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.398784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.398784 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -58.661 Base-Backbone interact. energy: 4.332 local terms energy: -132.663056 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: 6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -819.558709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.558709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.558709 (E_RNA) where: Base-Base interactions energy: -556.187 where: short stacking energy: -251.432 Base-Backbone interact. energy: 0.178 local terms energy: -263.549606 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -75.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -812.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.876852 (E_RNA) where: Base-Base interactions energy: -562.814 where: short stacking energy: -241.917 Base-Backbone interact. energy: -0.100 local terms energy: -249.962539 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -782.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.933609 (E_RNA) where: Base-Base interactions energy: -551.136 where: short stacking energy: -238.141 Base-Backbone interact. energy: 2.209 local terms energy: -234.006505 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -70.861 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -674.666730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.666730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.666730 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -209.099 Base-Backbone interact. energy: -2.139 local terms energy: -225.060640 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -648.454570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.454570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.454570 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -193.902 Base-Backbone interact. energy: 0.255 local terms energy: -212.162274 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -565.800314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800314 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.278 local terms energy: -192.225660 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -512.164482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.164482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164482 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.994 local terms energy: -185.890527 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -31.417 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -518.422252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422252 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.699 local terms energy: -183.729596 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -372.807570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.807570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807570 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.956 local terms energy: -146.096184 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -219.666574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.666574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.666574 (E_RNA) where: Base-Base interactions energy: -78.097 where: short stacking energy: -59.078 Base-Backbone interact. energy: -2.273 local terms energy: -139.296495 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -829.986257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.986257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.986257 (E_RNA) where: Base-Base interactions energy: -555.489 where: short stacking energy: -254.211 Base-Backbone interact. energy: -0.916 local terms energy: -273.581310 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -795.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.786043 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -226.941 Base-Backbone interact. energy: -0.913 local terms energy: -241.119310 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -774.204058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.204058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.204058 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.117 local terms energy: -249.505292 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -72.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -672.110438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.110438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.110438 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -199.033 Base-Backbone interact. energy: -0.436 local terms energy: -209.066505 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -649.854731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854731 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -202.175 Base-Backbone interact. energy: -0.603 local terms energy: -216.740597 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -587.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628743 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -183.080 Base-Backbone interact. energy: 1.406 local terms energy: -188.818840 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -527.578872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578872 (E_RNA) where: Base-Base interactions energy: -329.887 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.372 local terms energy: -197.320479 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -518.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.506285 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.487 local terms energy: -166.683866 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -415.302580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302580 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -124.167 Base-Backbone interact. energy: -2.250 local terms energy: -152.085949 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -11.442 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -224.092331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.092331 (E_RNA) where: Base-Base interactions energy: -94.390 where: short stacking energy: -68.346 Base-Backbone interact. energy: 1.800 local terms energy: -131.502649 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -825.179731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.179731 (E_RNA) where: Base-Base interactions energy: -581.016 where: short stacking energy: -258.409 Base-Backbone interact. energy: -1.055 local terms energy: -243.108292 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -74.211 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -794.325072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.325072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.325072 (E_RNA) where: Base-Base interactions energy: -551.205 where: short stacking energy: -241.503 Base-Backbone interact. energy: 1.786 local terms energy: -244.906106 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -68.925 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -765.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.802851 (E_RNA) where: Base-Base interactions energy: -513.906 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.192 local terms energy: -251.705209 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -696.934581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.934581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.934581 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -201.256 Base-Backbone interact. energy: -1.607 local terms energy: -233.643096 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -55.958 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -660.297873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.297873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.297873 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -187.876 Base-Backbone interact. energy: -0.203 local terms energy: -218.737691 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -610.383172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.383172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383172 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -191.809 Base-Backbone interact. energy: -1.139 local terms energy: -191.005052 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -530.840390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.840390 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -138.590 Base-Backbone interact. energy: -1.656 local terms energy: -174.156992 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -483.766769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.766769 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -133.758 Base-Backbone interact. energy: 0.534 local terms energy: -180.314032 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -432.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.758171 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -117.919 Base-Backbone interact. energy: 1.802 local terms energy: -157.985527 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -213.171145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171145 (E_RNA) where: Base-Base interactions energy: -75.925 where: short stacking energy: -65.517 Base-Backbone interact. energy: 0.217 local terms energy: -137.463140 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -828.229269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.229269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.229269 (E_RNA) where: Base-Base interactions energy: -563.867 where: short stacking energy: -256.097 Base-Backbone interact. energy: -2.050 local terms energy: -262.312156 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -77.815 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -793.287418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.287418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.287418 (E_RNA) where: Base-Base interactions energy: -557.854 where: short stacking energy: -232.415 Base-Backbone interact. energy: -4.026 local terms energy: -231.407238 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -788.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.001617 (E_RNA) where: Base-Base interactions energy: -547.563 where: short stacking energy: -230.650 Base-Backbone interact. energy: -2.154 local terms energy: -238.285110 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -61.970 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -691.071179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.071179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.071179 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -202.141 Base-Backbone interact. energy: -0.939 local terms energy: -237.352658 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -620.092710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.092710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092710 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -175.833 Base-Backbone interact. energy: 1.957 local terms energy: -203.278994 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -53.381 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -550.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036351 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -160.871 Base-Backbone interact. energy: -2.095 local terms energy: -187.115147 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -571.818669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818669 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.795 local terms energy: -192.553566 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -38.824 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -490.422139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422139 (E_RNA) where: Base-Base interactions energy: -300.891 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.825 local terms energy: -188.706021 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -407.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.408278 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -121.206 Base-Backbone interact. energy: 0.556 local terms energy: -162.548904 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -26.073 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -256.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.022864 (E_RNA) where: Base-Base interactions energy: -132.537 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.650 local terms energy: -122.835395 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -821.191944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.191944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.191944 (E_RNA) where: Base-Base interactions energy: -559.045 where: short stacking energy: -255.824 Base-Backbone interact. energy: -0.448 local terms energy: -261.698323 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -805.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.572812 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -230.246 Base-Backbone interact. energy: -1.378 local terms energy: -256.423240 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -69.409 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -798.968198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.968198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.968198 (E_RNA) where: Base-Base interactions energy: -546.245 where: short stacking energy: -245.000 Base-Backbone interact. energy: -0.033 local terms energy: -252.689692 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -706.617610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.617610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617610 (E_RNA) where: Base-Base interactions energy: -491.824 where: short stacking energy: -217.503 Base-Backbone interact. energy: 0.441 local terms energy: -215.234366 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -662.545995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.545995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545995 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -198.300 Base-Backbone interact. energy: -1.831 local terms energy: -218.172824 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -532.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731941 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.596 local terms energy: -184.789357 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -549.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483692 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.838 local terms energy: -179.075560 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -479.622613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.622613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.622613 (E_RNA) where: Base-Base interactions energy: -301.161 where: short stacking energy: -139.026 Base-Backbone interact. energy: -2.862 local terms energy: -175.599560 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -387.540037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.540037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.540037 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -115.671 Base-Backbone interact. energy: -1.956 local terms energy: -152.588711 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -20.627 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -262.009781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.009781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.009781 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -83.181 Base-Backbone interact. energy: -1.295 local terms energy: -125.592480 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -826.380708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.380708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.380708 (E_RNA) where: Base-Base interactions energy: -563.399 where: short stacking energy: -269.296 Base-Backbone interact. energy: -0.264 local terms energy: -262.718153 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -800.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.038900 (E_RNA) where: Base-Base interactions energy: -543.484 where: short stacking energy: -228.452 Base-Backbone interact. energy: -0.743 local terms energy: -255.811947 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -71.155 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -783.370364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.370364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.370364 (E_RNA) where: Base-Base interactions energy: -538.022 where: short stacking energy: -236.831 Base-Backbone interact. energy: -0.712 local terms energy: -244.636670 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -33.618 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -662.268066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.268066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.268066 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -200.563 Base-Backbone interact. energy: -0.260 local terms energy: -211.491250 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -647.117453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.117453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.117453 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -192.571 Base-Backbone interact. energy: -0.553 local terms energy: -217.477747 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -54.627 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -593.504008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504008 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -178.917 Base-Backbone interact. energy: 0.764 local terms energy: -192.949386 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -522.534496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534496 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -158.436 Base-Backbone interact. energy: 2.615 local terms energy: -173.597484 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -29.514 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -467.677083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.677083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677083 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -129.319 Base-Backbone interact. energy: -1.424 local terms energy: -171.520706 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.030 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: 395 Temperature: 1.300000 Total energy: -372.395315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395315 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.790 local terms energy: -166.239430 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -247.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.549771 (E_RNA) where: Base-Base interactions energy: -113.011 where: short stacking energy: -69.650 Base-Backbone interact. energy: -1.219 local terms energy: -133.319476 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -819.024437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.024437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.024437 (E_RNA) where: Base-Base interactions energy: -568.265 where: short stacking energy: -248.302 Base-Backbone interact. energy: -0.905 local terms energy: -249.854391 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -72.512 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -808.344456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.344456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.344456 (E_RNA) where: Base-Base interactions energy: -556.063 where: short stacking energy: -249.715 Base-Backbone interact. energy: -0.022 local terms energy: -252.259539 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -74.844 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -789.811404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.811404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.811404 (E_RNA) where: Base-Base interactions energy: -550.200 where: short stacking energy: -253.906 Base-Backbone interact. energy: -0.368 local terms energy: -239.242706 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -74.256 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -684.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.738341 (E_RNA) where: Base-Base interactions energy: -473.754 where: short stacking energy: -214.213 Base-Backbone interact. energy: -0.360 local terms energy: -210.625054 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -638.924741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.924741 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -198.994 Base-Backbone interact. energy: -1.564 local terms energy: -208.980961 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -53.463 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -579.040541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040541 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.355 local terms energy: -197.826665 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -534.104895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104895 (E_RNA) where: Base-Base interactions energy: -349.590 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.762 local terms energy: -183.753056 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -36.452 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -488.834723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.834723 (E_RNA) where: Base-Base interactions energy: -319.078 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.829 local terms energy: -168.927449 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -372.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.610701 (E_RNA) where: Base-Base interactions energy: -203.828 where: short stacking energy: -109.218 Base-Backbone interact. energy: -1.265 local terms energy: -167.518208 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -217.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547949 (E_RNA) where: Base-Base interactions energy: -100.186 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.172 local terms energy: -117.189861 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -793.458686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.458686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.458686 (E_RNA) where: Base-Base interactions energy: -556.169 where: short stacking energy: -238.488 Base-Backbone interact. energy: 2.419 local terms energy: -239.708137 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -794.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.573812 (E_RNA) where: Base-Base interactions energy: -550.319 where: short stacking energy: -246.384 Base-Backbone interact. energy: -0.441 local terms energy: -243.813267 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -71.642 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -791.413159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.413159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.413159 (E_RNA) where: Base-Base interactions energy: -535.445 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.698 local terms energy: -255.270490 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -675.986720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.986720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.986720 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -202.590 Base-Backbone interact. energy: -0.298 local terms energy: -213.490717 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -57.802 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -658.518135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.518135 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -203.608 Base-Backbone interact. energy: 1.693 local terms energy: -236.145959 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -62.942 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491073 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -185.966 Base-Backbone interact. energy: 0.169 local terms energy: -184.684608 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -538.083016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.083016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083016 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -164.825 Base-Backbone interact. energy: -1.026 local terms energy: -181.889799 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -532.933636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933636 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.104 local terms energy: -161.703557 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -387.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.114047 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.598 local terms energy: -143.663564 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -220.297554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.297554 (E_RNA) where: Base-Base interactions energy: -88.487 where: short stacking energy: -58.125 Base-Backbone interact. energy: 0.488 local terms energy: -132.297948 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: 4.390 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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -815.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.490214 (E_RNA) where: Base-Base interactions energy: -570.494 where: short stacking energy: -237.901 Base-Backbone interact. energy: -0.561 local terms energy: -244.435721 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -815.331231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.331231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.331231 (E_RNA) where: Base-Base interactions energy: -559.231 where: short stacking energy: -253.037 Base-Backbone interact. energy: 0.954 local terms energy: -257.055003 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -789.900174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.900174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.900174 (E_RNA) where: Base-Base interactions energy: -528.197 where: short stacking energy: -243.995 Base-Backbone interact. energy: -0.441 local terms energy: -261.262519 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -73.246 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -686.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.407023 (E_RNA) where: Base-Base interactions energy: -459.445 where: short stacking energy: -222.989 Base-Backbone interact. energy: -0.362 local terms energy: -226.599795 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -64.925 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: 398 Temperature: 1.100000 Total energy: -608.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999827 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -188.238 Base-Backbone interact. energy: 2.310 local terms energy: -200.245128 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -618.586657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.586657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586657 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -180.646 Base-Backbone interact. energy: -0.545 local terms energy: -191.777917 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -563.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201284 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -172.133 Base-Backbone interact. energy: 0.591 local terms energy: -178.655749 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -531.555800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555800 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.361 local terms energy: -187.239488 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -384.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.464614 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.597 local terms energy: -142.895778 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -219.837488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.837488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.837488 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -66.792 Base-Backbone interact. energy: 0.149 local terms energy: -105.022835 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -804.061642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.061642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.061642 (E_RNA) where: Base-Base interactions energy: -578.944 where: short stacking energy: -245.559 Base-Backbone interact. energy: -0.763 local terms energy: -224.355409 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -64.895 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -807.565270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.565270 (E_RNA) where: Base-Base interactions energy: -557.633 where: short stacking energy: -245.438 Base-Backbone interact. energy: -0.077 local terms energy: -249.854825 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -777.963004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.963004 (E_RNA) where: Base-Base interactions energy: -544.266 where: short stacking energy: -244.893 Base-Backbone interact. energy: -1.305 local terms energy: -232.392687 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -70.239 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -618.129693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.129693 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -184.361 Base-Backbone interact. energy: 2.764 local terms energy: -202.013679 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -651.617946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.617946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.617946 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -198.507 Base-Backbone interact. energy: -1.310 local terms energy: -221.399599 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -53.931 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -654.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.590185 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -187.644 Base-Backbone interact. energy: -1.041 local terms energy: -226.570441 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -550.630929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630929 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.503 local terms energy: -189.765732 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -489.976400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.976400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976400 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.465 local terms energy: -177.098421 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -413.538122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.538122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.538122 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -113.721 Base-Backbone interact. energy: -0.771 local terms energy: -155.028717 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -19.111 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -199.069662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.069662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.069662 (E_RNA) where: Base-Base interactions energy: -76.525 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.999 local terms energy: -121.545706 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: 4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -821.039965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.039965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.039965 (E_RNA) where: Base-Base interactions energy: -572.795 where: short stacking energy: -238.870 Base-Backbone interact. energy: -1.977 local terms energy: -246.267356 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -64.754 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -808.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.519049 (E_RNA) where: Base-Base interactions energy: -547.328 where: short stacking energy: -251.455 Base-Backbone interact. energy: -1.327 local terms energy: -259.864188 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -69.543 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -783.849281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.849281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.849281 (E_RNA) where: Base-Base interactions energy: -536.186 where: short stacking energy: -245.329 Base-Backbone interact. energy: -1.352 local terms energy: -246.310725 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -73.039 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -627.755327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.755327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.755327 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.490 local terms energy: -204.182654 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -42.846 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -661.287842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.287842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.287842 (E_RNA) where: Base-Base interactions energy: -449.931 where: short stacking energy: -196.868 Base-Backbone interact. energy: -2.263 local terms energy: -209.093874 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -638.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.749849 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -199.894 Base-Backbone interact. energy: 0.049 local terms energy: -208.604399 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -60.733 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -555.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884586 (E_RNA) where: Base-Base interactions energy: -360.759 where: short stacking energy: -143.102 Base-Backbone interact. energy: -1.498 local terms energy: -193.627268 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -468.511418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.511418 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.409 local terms energy: -186.388849 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -403.874416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.874416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.874416 (E_RNA) where: Base-Base interactions energy: -248.360 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.861 local terms energy: -154.653547 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.129 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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -200.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.133023 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -54.529 Base-Backbone interact. energy: -0.360 local terms energy: -139.222027 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -814.189688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.189688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.189688 (E_RNA) where: Base-Base interactions energy: -574.415 where: short stacking energy: -241.266 Base-Backbone interact. energy: 0.084 local terms energy: -239.858740 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -68.551 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -813.900395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.900395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.900395 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -260.649 Base-Backbone interact. energy: -0.584 local terms energy: -257.955188 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -78.973 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -780.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.389674 (E_RNA) where: Base-Base interactions energy: -549.152 where: short stacking energy: -219.800 Base-Backbone interact. energy: -0.975 local terms energy: -230.262015 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -68.521 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -702.683887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.683887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.683887 (E_RNA) where: Base-Base interactions energy: -483.980 where: short stacking energy: -214.170 Base-Backbone interact. energy: 2.547 local terms energy: -221.251579 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -37.459 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -605.829477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829477 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.806 local terms energy: -206.171333 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -38.786 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -647.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.374120 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.717 local terms energy: -211.222757 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -18.960 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -537.247254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247254 (E_RNA) where: Base-Base interactions energy: -346.662 where: short stacking energy: -159.177 Base-Backbone interact. energy: 2.170 local terms energy: -192.754525 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.061 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: 401 Temperature: 1.250000 Total energy: -438.165548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.165548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.165548 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -123.169 Base-Backbone interact. energy: -1.589 local terms energy: -163.596542 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -494.660846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.660846 (E_RNA) where: Base-Base interactions energy: -335.084 where: short stacking energy: -160.487 Base-Backbone interact. energy: 1.622 local terms energy: -161.198369 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -30.511 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -209.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.373806 (E_RNA) where: Base-Base interactions energy: -74.060 where: short stacking energy: -68.698 Base-Backbone interact. energy: 1.170 local terms energy: -136.483937 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -825.855135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.855135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.855135 (E_RNA) where: Base-Base interactions energy: -560.589 where: short stacking energy: -257.073 Base-Backbone interact. energy: -1.658 local terms energy: -263.607777 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -75.457 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -793.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.877587 (E_RNA) where: Base-Base interactions energy: -555.706 where: short stacking energy: -234.046 Base-Backbone interact. energy: -1.361 local terms energy: -236.810756 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -774.961004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.961004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.961004 (E_RNA) where: Base-Base interactions energy: -541.337 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.327 local terms energy: -233.297164 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -60.100 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -667.694994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.694994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.694994 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -187.923 Base-Backbone interact. energy: -1.280 local terms energy: -224.003763 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -630.630648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.630648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.630648 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -177.133 Base-Backbone interact. energy: 0.158 local terms energy: -226.689482 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -54.964 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.412060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412060 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.027 local terms energy: -198.840783 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -584.652434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652434 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -172.410 Base-Backbone interact. energy: 0.552 local terms energy: -191.952825 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -24.949 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -423.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.967419 (E_RNA) where: Base-Base interactions energy: -280.645 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.874 local terms energy: -142.448763 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -468.048257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.048257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.048257 (E_RNA) where: Base-Base interactions energy: -284.876 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.589 local terms energy: -182.583270 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -23.872 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -196.609676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.609676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.609676 (E_RNA) where: Base-Base interactions energy: -82.041 where: short stacking energy: -77.457 Base-Backbone interact. energy: -0.264 local terms energy: -114.304482 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -840.369993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.369993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.369993 (E_RNA) where: Base-Base interactions energy: -576.480 where: short stacking energy: -271.021 Base-Backbone interact. energy: -0.609 local terms energy: -263.280335 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -79.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -777.656032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.656032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.656032 (E_RNA) where: Base-Base interactions energy: -538.726 where: short stacking energy: -233.387 Base-Backbone interact. energy: -0.211 local terms energy: -238.719806 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -770.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934354 (E_RNA) where: Base-Base interactions energy: -539.290 where: short stacking energy: -230.491 Base-Backbone interact. energy: -3.525 local terms energy: -228.119437 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -660.635526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.635526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.635526 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -193.973 Base-Backbone interact. energy: -1.039 local terms energy: -210.683439 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.769 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -654.692915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.692915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.692915 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -185.472 Base-Backbone interact. energy: -0.067 local terms energy: -231.197062 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -56.444 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -582.928423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928423 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -183.187 Base-Backbone interact. energy: -1.158 local terms energy: -187.446402 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -40.898 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -594.128408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128408 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -161.770 Base-Backbone interact. energy: -1.005 local terms energy: -195.915476 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -34.482 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -458.983702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983702 (E_RNA) where: Base-Base interactions energy: -286.880 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.657 local terms energy: -171.446507 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -23.600 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: 403 Temperature: 1.300000 Total energy: -359.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817835 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -106.216 Base-Backbone interact. energy: 1.938 local terms energy: -141.599349 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -201.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.585335 (E_RNA) where: Base-Base interactions energy: -70.939 where: short stacking energy: -58.429 Base-Backbone interact. energy: -1.593 local terms energy: -129.053224 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: 4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -810.971174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.971174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.971174 (E_RNA) where: Base-Base interactions energy: -562.260 where: short stacking energy: -250.740 Base-Backbone interact. energy: -0.657 local terms energy: -248.054468 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -76.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -797.205471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.205471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205471 (E_RNA) where: Base-Base interactions energy: -553.512 where: short stacking energy: -252.909 Base-Backbone interact. energy: -0.458 local terms energy: -243.235601 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -770.526419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.526419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.526419 (E_RNA) where: Base-Base interactions energy: -533.778 where: short stacking energy: -221.788 Base-Backbone interact. energy: -1.513 local terms energy: -235.235572 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -692.348409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.348409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.348409 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -202.839 Base-Backbone interact. energy: -0.084 local terms energy: -233.232012 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -659.521308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.521308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.521308 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -201.761 Base-Backbone interact. energy: -1.433 local terms energy: -208.517434 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -60.084 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -598.517817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517817 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.552 local terms energy: -224.970752 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -55.786 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -552.841897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.841897 (E_RNA) where: Base-Base interactions energy: -363.419 where: short stacking energy: -163.315 Base-Backbone interact. energy: 0.122 local terms energy: -189.545257 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -451.773994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.773994 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.412 local terms energy: -166.110711 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -354.685785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685785 (E_RNA) where: Base-Base interactions energy: -214.761 where: short stacking energy: -111.899 Base-Backbone interact. energy: 0.660 local terms energy: -140.585095 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -230.930323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930323 (E_RNA) where: Base-Base interactions energy: -102.172 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.411 local terms energy: -128.347346 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -802.578139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.578139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.578139 (E_RNA) where: Base-Base interactions energy: -537.173 where: short stacking energy: -247.561 Base-Backbone interact. energy: -0.117 local terms energy: -265.287507 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -787.528010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.528010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.528010 (E_RNA) where: Base-Base interactions energy: -545.249 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.343 local terms energy: -241.935555 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -68.538 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -757.600675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.600675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.600675 (E_RNA) where: Base-Base interactions energy: -537.386 where: short stacking energy: -227.970 Base-Backbone interact. energy: -2.245 local terms energy: -217.969946 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -709.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.172586 (E_RNA) where: Base-Base interactions energy: -469.994 where: short stacking energy: -217.433 Base-Backbone interact. energy: -0.265 local terms energy: -238.914091 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -650.243940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.243940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.243940 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -168.576 Base-Backbone interact. energy: 0.427 local terms energy: -212.022069 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -47.401 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: 405 Temperature: 1.150000 Total energy: -601.398970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398970 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -181.098 Base-Backbone interact. energy: -0.418 local terms energy: -209.999825 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -578.199441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199441 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.365 local terms energy: -178.800095 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -479.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675574 (E_RNA) where: Base-Base interactions energy: -299.786 where: short stacking energy: -134.945 Base-Backbone interact. energy: -1.029 local terms energy: -178.860662 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -393.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.370268 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -118.352 Base-Backbone interact. energy: 1.232 local terms energy: -147.312046 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -228.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.688744 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -90.113 Base-Backbone interact. energy: 0.507 local terms energy: -132.716842 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -805.802963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.802963 (E_RNA) where: Base-Base interactions energy: -545.553 where: short stacking energy: -239.872 Base-Backbone interact. energy: -0.033 local terms energy: -260.217041 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -796.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.903514 (E_RNA) where: Base-Base interactions energy: -556.251 where: short stacking energy: -234.689 Base-Backbone interact. energy: -0.622 local terms energy: -240.030377 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -71.803 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -798.626613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.626613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.626613 (E_RNA) where: Base-Base interactions energy: -558.496 where: short stacking energy: -238.375 Base-Backbone interact. energy: 0.167 local terms energy: -240.297630 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -67.909 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -693.252615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.252615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.252615 (E_RNA) where: Base-Base interactions energy: -453.759 where: short stacking energy: -202.435 Base-Backbone interact. energy: 0.696 local terms energy: -240.188934 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -653.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.414421 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -174.924 Base-Backbone interact. energy: 4.686 local terms energy: -227.889286 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -578.971063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971063 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -171.128 Base-Backbone interact. energy: -1.487 local terms energy: -195.504415 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -575.903740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903740 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.498 local terms energy: -188.794338 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -472.197731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.197731 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.859 local terms energy: -178.769355 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -388.981982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.981982 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -109.551 Base-Backbone interact. energy: 0.549 local terms energy: -128.532116 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -16.068 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -214.168857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168857 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.130 local terms energy: -125.919468 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -821.012594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.012594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.012594 (E_RNA) where: Base-Base interactions energy: -555.573 where: short stacking energy: -250.163 Base-Backbone interact. energy: -0.185 local terms energy: -265.254082 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -78.298 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -795.864699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.864699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.864699 (E_RNA) where: Base-Base interactions energy: -559.944 where: short stacking energy: -249.303 Base-Backbone interact. energy: -0.177 local terms energy: -235.743517 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -777.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.742146 (E_RNA) where: Base-Base interactions energy: -551.379 where: short stacking energy: -236.312 Base-Backbone interact. energy: -1.983 local terms energy: -224.380029 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -707.859590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.859590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.859590 (E_RNA) where: Base-Base interactions energy: -470.188 where: short stacking energy: -219.657 Base-Backbone interact. energy: 0.076 local terms energy: -237.747741 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -644.769438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.769438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.769438 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -198.592 Base-Backbone interact. energy: -0.771 local terms energy: -214.879952 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -29.636 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -584.242922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242922 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -165.981 Base-Backbone interact. energy: 3.964 local terms energy: -189.122434 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230437 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -163.090 Base-Backbone interact. energy: 1.045 local terms energy: -180.365715 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -24.345 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: 407 Temperature: 1.250000 Total energy: -446.518409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.518409 (E_RNA) where: Base-Base interactions energy: -275.968 where: short stacking energy: -128.349 Base-Backbone interact. energy: -1.298 local terms energy: -169.252417 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -414.244203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.244203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.244203 (E_RNA) where: Base-Base interactions energy: -253.427 where: short stacking energy: -118.496 Base-Backbone interact. energy: 0.049 local terms energy: -160.865706 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -208.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116607 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -65.628 Base-Backbone interact. energy: 0.481 local terms energy: -130.470992 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -2.314 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -804.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.319351 (E_RNA) where: Base-Base interactions energy: -563.105 where: short stacking energy: -244.403 Base-Backbone interact. energy: -1.376 local terms energy: -239.837711 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -801.887380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.887380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.887380 (E_RNA) where: Base-Base interactions energy: -553.272 where: short stacking energy: -241.835 Base-Backbone interact. energy: -0.366 local terms energy: -248.249732 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -781.836612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.836612 (E_RNA) where: Base-Base interactions energy: -549.878 where: short stacking energy: -242.508 Base-Backbone interact. energy: -0.578 local terms energy: -231.380761 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -677.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.343280 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -215.049 Base-Backbone interact. energy: -0.921 local terms energy: -209.339383 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -23.285 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -624.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.502681 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.235 local terms energy: -190.120721 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -39.787 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -622.426170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.426170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.426170 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -176.798 Base-Backbone interact. energy: -1.536 local terms energy: -213.380063 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.769 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -555.006319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006319 (E_RNA) where: Base-Base interactions energy: -379.191 where: short stacking energy: -170.385 Base-Backbone interact. energy: -1.343 local terms energy: -174.472249 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -474.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.785481 (E_RNA) where: Base-Base interactions energy: -317.995 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.457 local terms energy: -156.332556 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -430.952197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.952197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.952197 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -134.053 Base-Backbone interact. energy: 0.115 local terms energy: -151.109399 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -226.183936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.183936 (E_RNA) where: Base-Base interactions energy: -107.622 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.203 local terms energy: -118.358586 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: 7.421 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -808.350656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.350656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.350656 (E_RNA) where: Base-Base interactions energy: -553.798 where: short stacking energy: -257.789 Base-Backbone interact. energy: -0.126 local terms energy: -254.426308 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -788.613051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.613051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.613051 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -235.725 Base-Backbone interact. energy: -0.885 local terms energy: -249.370582 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -70.743 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -788.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.289692 (E_RNA) where: Base-Base interactions energy: -559.530 where: short stacking energy: -232.232 Base-Backbone interact. energy: 0.231 local terms energy: -228.990764 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -685.295249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.295249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.295249 (E_RNA) where: Base-Base interactions energy: -453.016 where: short stacking energy: -200.292 Base-Backbone interact. energy: 0.753 local terms energy: -233.032186 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -54.999 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: 409 Temperature: 1.100000 Total energy: -627.457068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457068 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -173.078 Base-Backbone interact. energy: -1.232 local terms energy: -201.484146 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -38.962 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -586.188834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188834 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -178.699 Base-Backbone interact. energy: 0.874 local terms energy: -200.735632 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -614.263779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.263779 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -178.768 Base-Backbone interact. energy: 3.329 local terms energy: -206.948355 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -474.300708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.300708 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -133.549 Base-Backbone interact. energy: -1.878 local terms energy: -167.338728 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -459.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.555128 (E_RNA) where: Base-Base interactions energy: -285.779 where: short stacking energy: -138.603 Base-Backbone interact. energy: -1.023 local terms energy: -172.753567 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -239.425367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.425367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.425367 (E_RNA) where: Base-Base interactions energy: -102.214 where: short stacking energy: -61.334 Base-Backbone interact. energy: 0.915 local terms energy: -138.126489 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: 4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -825.921520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.921520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.921520 (E_RNA) where: Base-Base interactions energy: -568.226 where: short stacking energy: -251.111 Base-Backbone interact. energy: -0.242 local terms energy: -257.453321 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -70.287 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -767.856173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.856173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.856173 (E_RNA) where: Base-Base interactions energy: -524.905 where: short stacking energy: -235.647 Base-Backbone interact. energy: -1.232 local terms energy: -241.719001 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -792.210074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.210074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.210074 (E_RNA) where: Base-Base interactions energy: -550.204 where: short stacking energy: -225.218 Base-Backbone interact. energy: -1.360 local terms energy: -240.646377 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -66.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -670.977787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.977787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.977787 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -199.860 Base-Backbone interact. energy: -0.281 local terms energy: -225.273102 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -34.950 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -589.011504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011504 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -177.415 Base-Backbone interact. energy: 0.101 local terms energy: -210.014134 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -627.118449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.118449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.118449 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.884 local terms energy: -217.795342 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -48.762 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -603.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947978 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -176.206 Base-Backbone interact. energy: -1.150 local terms energy: -189.349587 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -478.337767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.337767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337767 (E_RNA) where: Base-Base interactions energy: -319.241 where: short stacking energy: -136.388 Base-Backbone interact. energy: -0.761 local terms energy: -158.335129 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -435.179510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.179510 (E_RNA) where: Base-Base interactions energy: -287.117 where: short stacking energy: -131.864 Base-Backbone interact. energy: 0.841 local terms energy: -148.903254 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -223.941469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.941469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.941469 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.488 local terms energy: -148.776553 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -812.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.463959 (E_RNA) where: Base-Base interactions energy: -543.048 where: short stacking energy: -249.452 Base-Backbone interact. energy: -0.234 local terms energy: -269.181306 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -75.313 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -785.425215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.425215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.425215 (E_RNA) where: Base-Base interactions energy: -545.585 where: short stacking energy: -241.099 Base-Backbone interact. energy: -0.753 local terms energy: -239.087402 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -74.455 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -784.157507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.157507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.157507 (E_RNA) where: Base-Base interactions energy: -546.911 where: short stacking energy: -233.769 Base-Backbone interact. energy: -0.611 local terms energy: -236.635123 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -673.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.672569 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -198.363 Base-Backbone interact. energy: -0.764 local terms energy: -225.738702 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -57.335 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -598.812867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812867 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -182.520 Base-Backbone interact. energy: -1.667 local terms energy: -211.095005 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -605.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247496 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -176.454 Base-Backbone interact. energy: -1.543 local terms energy: -195.798702 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -588.893335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893335 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -178.594 Base-Backbone interact. energy: -0.450 local terms energy: -201.524820 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -481.142407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142407 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -157.188 Base-Backbone interact. energy: -3.072 local terms energy: -160.579731 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -436.450716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450716 (E_RNA) where: Base-Base interactions energy: -277.776 where: short stacking energy: -122.499 Base-Backbone interact. energy: 1.007 local terms energy: -159.682611 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -211.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973346 (E_RNA) where: Base-Base interactions energy: -88.688 where: short stacking energy: -68.783 Base-Backbone interact. energy: 3.151 local terms energy: -126.435688 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -820.483171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.483171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.483171 (E_RNA) where: Base-Base interactions energy: -566.084 where: short stacking energy: -269.062 Base-Backbone interact. energy: -0.742 local terms energy: -253.656888 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -78.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -807.065545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.065545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.065545 (E_RNA) where: Base-Base interactions energy: -556.629 where: short stacking energy: -244.269 Base-Backbone interact. energy: -0.186 local terms energy: -250.251110 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -793.046454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.046454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.046454 (E_RNA) where: Base-Base interactions energy: -561.533 where: short stacking energy: -227.106 Base-Backbone interact. energy: -2.937 local terms energy: -228.576289 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -62.309 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -689.419186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.419186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.419186 (E_RNA) where: Base-Base interactions energy: -466.272 where: short stacking energy: -204.950 Base-Backbone interact. energy: -0.292 local terms energy: -222.855315 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -637.298692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.298692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.298692 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -178.359 Base-Backbone interact. energy: -2.073 local terms energy: -193.664373 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -613.370569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.370569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.370569 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -187.467 Base-Backbone interact. energy: 2.152 local terms energy: -204.986724 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -591.499745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499745 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -179.898 Base-Backbone interact. energy: 0.401 local terms energy: -180.801824 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -485.424393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.424393 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.293 local terms energy: -178.233582 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -35.193 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: 412 Temperature: 1.300000 Total energy: -461.238905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.238905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238905 (E_RNA) where: Base-Base interactions energy: -286.929 where: short stacking energy: -136.382 Base-Backbone interact. energy: -1.018 local terms energy: -173.291720 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -212.607990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.607990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.607990 (E_RNA) where: Base-Base interactions energy: -81.842 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.399 local terms energy: -130.367460 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -812.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.762860 (E_RNA) where: Base-Base interactions energy: -555.260 where: short stacking energy: -252.243 Base-Backbone interact. energy: -0.487 local terms energy: -257.015232 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -813.449977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.449977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.449977 (E_RNA) where: Base-Base interactions energy: -566.142 where: short stacking energy: -239.945 Base-Backbone interact. energy: -0.878 local terms energy: -246.429777 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -70.919 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -784.864296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.864296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.864296 (E_RNA) where: Base-Base interactions energy: -529.955 where: short stacking energy: -232.332 Base-Backbone interact. energy: -0.871 local terms energy: -254.038994 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -69.620 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -669.184125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.184125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.184125 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -200.348 Base-Backbone interact. energy: -0.218 local terms energy: -215.727705 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -57.607 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -650.033647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.033647 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -185.519 Base-Backbone interact. energy: -0.794 local terms energy: -207.865498 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -27.384 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -627.705347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.705347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.705347 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -176.448 Base-Backbone interact. energy: -1.362 local terms energy: -197.379832 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -577.687439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687439 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.452 local terms energy: -200.290218 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -466.904991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.904991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.904991 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.546 local terms energy: -158.888026 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -452.814728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.814728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.814728 (E_RNA) where: Base-Base interactions energy: -296.420 where: short stacking energy: -133.471 Base-Backbone interact. energy: 1.396 local terms energy: -157.791011 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -203.749490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.749490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.749490 (E_RNA) where: Base-Base interactions energy: -61.132 where: short stacking energy: -54.938 Base-Backbone interact. energy: -1.639 local terms energy: -140.978338 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -823.539191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.539191 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -246.072 Base-Backbone interact. energy: -0.663 local terms energy: -244.894125 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -808.679855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.679855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.679855 (E_RNA) where: Base-Base interactions energy: -560.823 where: short stacking energy: -243.307 Base-Backbone interact. energy: -0.361 local terms energy: -247.496536 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -71.443 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -789.940655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.940655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.940655 (E_RNA) where: Base-Base interactions energy: -538.728 where: short stacking energy: -244.929 Base-Backbone interact. energy: -0.017 local terms energy: -251.195317 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -68.397 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -674.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.124911 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -209.104 Base-Backbone interact. energy: -0.156 local terms energy: -208.951824 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -646.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.789595 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.338 local terms energy: -202.027187 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -612.096718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096718 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -165.301 Base-Backbone interact. energy: -1.365 local terms energy: -205.211706 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.374 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -569.099609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099609 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.343 local terms energy: -199.162807 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -56.933 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -500.641613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.641613 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -153.121 Base-Backbone interact. energy: -1.725 local terms energy: -193.272936 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -453.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955231 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -131.066 Base-Backbone interact. energy: 2.038 local terms energy: -149.813862 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -238.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.536488 (E_RNA) where: Base-Base interactions energy: -105.303 where: short stacking energy: -70.014 Base-Backbone interact. energy: -0.611 local terms energy: -132.622464 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -827.405613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.405613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.405613 (E_RNA) where: Base-Base interactions energy: -567.440 where: short stacking energy: -240.686 Base-Backbone interact. energy: 0.504 local terms energy: -260.469645 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -785.178133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.178133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.178133 (E_RNA) where: Base-Base interactions energy: -538.233 where: short stacking energy: -232.983 Base-Backbone interact. energy: -0.776 local terms energy: -246.169365 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -70.731 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -792.120760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.120760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.120760 (E_RNA) where: Base-Base interactions energy: -545.538 where: short stacking energy: -246.678 Base-Backbone interact. energy: -0.099 local terms energy: -246.482944 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -691.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.467011 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -182.604 Base-Backbone interact. energy: -0.629 local terms energy: -220.085992 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -657.887136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.887136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.887136 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -206.808 Base-Backbone interact. energy: -0.756 local terms energy: -205.250538 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -61.381 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -584.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205011 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -174.168 Base-Backbone interact. energy: -1.852 local terms energy: -190.850145 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -597.208377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208377 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -185.614 Base-Backbone interact. energy: -0.672 local terms energy: -187.077651 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.430 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: 415 Temperature: 1.250000 Total energy: -488.775542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775542 (E_RNA) where: Base-Base interactions energy: -307.629 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.512 local terms energy: -180.634834 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -28.998 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -438.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.809614 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.756 local terms energy: -164.290304 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -19.260 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -227.131006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.131006 (E_RNA) where: Base-Base interactions energy: -81.622 where: short stacking energy: -41.894 Base-Backbone interact. energy: 0.048 local terms energy: -145.556678 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: 4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -807.865689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.865689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.865689 (E_RNA) where: Base-Base interactions energy: -566.130 where: short stacking energy: -244.207 Base-Backbone interact. energy: -0.243 local terms energy: -241.492014 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -809.428213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.428213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.428213 (E_RNA) where: Base-Base interactions energy: -566.767 where: short stacking energy: -232.216 Base-Backbone interact. energy: -0.087 local terms energy: -242.573956 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -67.821 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -791.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.162903 (E_RNA) where: Base-Base interactions energy: -542.616 where: short stacking energy: -240.532 Base-Backbone interact. energy: -0.553 local terms energy: -247.994648 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -690.160237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.160237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.160237 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -189.287 Base-Backbone interact. energy: 1.500 local terms energy: -221.011038 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -57.664 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -611.988529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988529 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -181.892 Base-Backbone interact. energy: -1.520 local terms energy: -219.033797 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -30.531 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: 416 Temperature: 1.150000 Total energy: -647.934033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.934033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.934033 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -199.929 Base-Backbone interact. energy: 1.208 local terms energy: -208.560519 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -593.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847966 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -188.954 Base-Backbone interact. energy: 0.810 local terms energy: -182.076691 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -520.468413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468413 (E_RNA) where: Base-Base interactions energy: -342.398 where: short stacking energy: -152.146 Base-Backbone interact. energy: 0.060 local terms energy: -178.130691 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -447.279525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.279525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.279525 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.164 local terms energy: -154.865988 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.705 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -226.796707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.796707 (E_RNA) where: Base-Base interactions energy: -82.299 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.477 local terms energy: -144.020748 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -815.870683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.870683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.870683 (E_RNA) where: Base-Base interactions energy: -563.393 where: short stacking energy: -258.054 Base-Backbone interact. energy: -0.314 local terms energy: -252.163523 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -798.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.589747 (E_RNA) where: Base-Base interactions energy: -551.497 where: short stacking energy: -247.482 Base-Backbone interact. energy: -1.034 local terms energy: -246.058729 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -74.791 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -790.691177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.691177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.691177 (E_RNA) where: Base-Base interactions energy: -565.659 where: short stacking energy: -231.984 Base-Backbone interact. energy: -1.719 local terms energy: -223.314028 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -64.348 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -691.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.616109 (E_RNA) where: Base-Base interactions energy: -467.717 where: short stacking energy: -183.087 Base-Backbone interact. energy: -0.571 local terms energy: -223.328206 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -54.531 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -630.499621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.499621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.499621 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -189.558 Base-Backbone interact. energy: 0.262 local terms energy: -208.145041 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -635.334539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.334539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.334539 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -192.459 Base-Backbone interact. energy: -1.385 local terms energy: -210.839628 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -53.369 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -597.001980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001980 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.876 local terms energy: -189.926540 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -472.049900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.049900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.049900 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.282 local terms energy: -141.115260 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -22.811 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -468.592606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.592606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.592606 (E_RNA) where: Base-Base interactions energy: -299.193 where: short stacking energy: -150.565 Base-Backbone interact. energy: 2.475 local terms energy: -171.874975 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -30.626 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -208.098590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.098590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098590 (E_RNA) where: Base-Base interactions energy: -71.803 where: short stacking energy: -57.518 Base-Backbone interact. energy: 3.108 local terms energy: -139.404133 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -831.217981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.217981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.217981 (E_RNA) where: Base-Base interactions energy: -582.422 where: short stacking energy: -258.755 Base-Backbone interact. energy: -0.888 local terms energy: -247.908326 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -69.379 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -800.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.573519 (E_RNA) where: Base-Base interactions energy: -554.166 where: short stacking energy: -239.598 Base-Backbone interact. energy: -0.463 local terms energy: -245.945124 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -785.385303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.385303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.385303 (E_RNA) where: Base-Base interactions energy: -540.936 where: short stacking energy: -229.898 Base-Backbone interact. energy: -2.315 local terms energy: -242.134525 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -675.930380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.930380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.930380 (E_RNA) where: Base-Base interactions energy: -468.878 where: short stacking energy: -195.932 Base-Backbone interact. energy: -1.019 local terms energy: -206.033345 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -29.075 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -656.092273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.092273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.092273 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -197.206 Base-Backbone interact. energy: -0.282 local terms energy: -217.683010 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -593.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374031 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -176.603 Base-Backbone interact. energy: 0.437 local terms energy: -202.442580 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -605.252159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252159 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.818 local terms energy: -201.300610 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -48.865 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -459.005909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.005909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.005909 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.444 local terms energy: -164.196277 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -22.782 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: 418 Temperature: 1.300000 Total energy: -449.331942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.331942 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.337 local terms energy: -151.739087 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -221.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.704278 (E_RNA) where: Base-Base interactions energy: -85.545 where: short stacking energy: -72.852 Base-Backbone interact. energy: 0.657 local terms energy: -136.816309 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -832.793855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.793855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.793855 (E_RNA) where: Base-Base interactions energy: -579.230 where: short stacking energy: -257.791 Base-Backbone interact. energy: -0.199 local terms energy: -253.365084 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -71.886 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -801.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.176377 (E_RNA) where: Base-Base interactions energy: -572.933 where: short stacking energy: -239.507 Base-Backbone interact. energy: 1.226 local terms energy: -229.469290 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -68.953 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -795.677130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.677130 (E_RNA) where: Base-Base interactions energy: -552.629 where: short stacking energy: -250.750 Base-Backbone interact. energy: -0.111 local terms energy: -242.937576 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -71.305 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -691.108442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.108442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.108442 (E_RNA) where: Base-Base interactions energy: -477.172 where: short stacking energy: -192.961 Base-Backbone interact. energy: -0.440 local terms energy: -213.496254 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -661.640626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.640626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.640626 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.144 local terms energy: -218.611952 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -615.780463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.780463 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.663 local terms energy: -205.681333 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -569.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344497 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -156.976 Base-Backbone interact. energy: -1.081 local terms energy: -197.225609 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -475.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.816385 (E_RNA) where: Base-Base interactions energy: -303.234 where: short stacking energy: -142.317 Base-Backbone interact. energy: -1.151 local terms energy: -171.431626 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -30.099 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -444.648703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.648703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648703 (E_RNA) where: Base-Base interactions energy: -278.678 where: short stacking energy: -134.591 Base-Backbone interact. energy: -1.024 local terms energy: -164.946643 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -218.483062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.483062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483062 (E_RNA) where: Base-Base interactions energy: -96.784 where: short stacking energy: -86.925 Base-Backbone interact. energy: -1.408 local terms energy: -120.291735 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -823.914759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.914759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.914759 (E_RNA) where: Base-Base interactions energy: -563.864 where: short stacking energy: -254.440 Base-Backbone interact. energy: -0.044 local terms energy: -260.006775 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -784.175682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.175682 (E_RNA) where: Base-Base interactions energy: -546.280 where: short stacking energy: -221.612 Base-Backbone interact. energy: -0.668 local terms energy: -237.227622 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -792.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.031035 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -240.623 Base-Backbone interact. energy: -1.342 local terms energy: -247.663437 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -701.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.271873 (E_RNA) where: Base-Base interactions energy: -477.144 where: short stacking energy: -192.693 Base-Backbone interact. energy: -1.190 local terms energy: -222.938025 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -628.337390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.337390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.337390 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.744 local terms energy: -207.770557 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -620.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.322329 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -190.749 Base-Backbone interact. energy: 0.930 local terms energy: -208.535204 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -558.134640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134640 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -175.432 Base-Backbone interact. energy: -1.504 local terms energy: -179.533305 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -475.762510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762510 (E_RNA) where: Base-Base interactions energy: -295.611 where: short stacking energy: -133.731 Base-Backbone interact. energy: 0.020 local terms energy: -180.171864 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -452.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.277177 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.432 local terms energy: -168.225340 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -202.291241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.291241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.291241 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -70.657 Base-Backbone interact. energy: -1.430 local terms energy: -115.197051 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: 4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -831.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.214897 (E_RNA) where: Base-Base interactions energy: -568.765 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.317 local terms energy: -262.133044 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -78.359 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -816.514598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.514598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.514598 (E_RNA) where: Base-Base interactions energy: -562.479 where: short stacking energy: -237.211 Base-Backbone interact. energy: -0.981 local terms energy: -253.053947 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -73.559 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -778.336450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.336450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.336450 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -233.602 Base-Backbone interact. energy: -0.054 local terms energy: -249.950094 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -709.692785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.692785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.692785 (E_RNA) where: Base-Base interactions energy: -488.893 where: short stacking energy: -216.433 Base-Backbone interact. energy: 0.386 local terms energy: -221.185601 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -640.914159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.914159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.914159 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -194.782 Base-Backbone interact. energy: -0.327 local terms energy: -217.307047 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -616.943395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.943395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.943395 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -188.302 Base-Backbone interact. energy: -0.210 local terms energy: -233.387876 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -53.455 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -576.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519789 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.864 local terms energy: -190.230752 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -464.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.317199 (E_RNA) where: Base-Base interactions energy: -302.743 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.496 local terms energy: -161.077999 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -25.576 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -468.230648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.230648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230648 (E_RNA) where: Base-Base interactions energy: -291.291 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.232 local terms energy: -177.171205 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -28.735 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -228.461848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.461848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.461848 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -83.872 Base-Backbone interact. energy: 1.563 local terms energy: -110.459009 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -808.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.642766 (E_RNA) where: Base-Base interactions energy: -566.154 where: short stacking energy: -238.541 Base-Backbone interact. energy: -1.832 local terms energy: -240.657238 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -819.960261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.960261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.960261 (E_RNA) where: Base-Base interactions energy: -569.500 where: short stacking energy: -243.305 Base-Backbone interact. energy: -0.407 local terms energy: -250.053293 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -75.382 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -781.198173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.198173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198173 (E_RNA) where: Base-Base interactions energy: -552.016 where: short stacking energy: -245.267 Base-Backbone interact. energy: -0.191 local terms energy: -228.990961 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -67.741 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -710.593344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.593344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.593344 (E_RNA) where: Base-Base interactions energy: -492.567 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.790 local terms energy: -217.236761 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -619.634689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.634689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.634689 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.828 local terms energy: -210.628136 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -54.677 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -635.325619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.325619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.325619 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.662 local terms energy: -213.812270 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -604.060403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.060403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060403 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.850 local terms energy: -201.590589 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -468.313944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313944 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.251 local terms energy: -166.808815 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -502.679063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679063 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -139.741 Base-Backbone interact. energy: -1.243 local terms energy: -168.420925 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -211.771965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.771965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.771965 (E_RNA) where: Base-Base interactions energy: -88.732 where: short stacking energy: -65.033 Base-Backbone interact. energy: 0.267 local terms energy: -123.307780 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: 0.492 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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -825.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.215008 (E_RNA) where: Base-Base interactions energy: -574.342 where: short stacking energy: -240.259 Base-Backbone interact. energy: -2.010 local terms energy: -248.863362 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -806.116553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.116553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.116553 (E_RNA) where: Base-Base interactions energy: -565.280 where: short stacking energy: -250.720 Base-Backbone interact. energy: 0.658 local terms energy: -241.494297 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -70.912 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -781.740980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.740980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.740980 (E_RNA) where: Base-Base interactions energy: -538.076 where: short stacking energy: -247.871 Base-Backbone interact. energy: -0.142 local terms energy: -243.523147 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -77.645 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -699.026928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.026928 (E_RNA) where: Base-Base interactions energy: -495.240 where: short stacking energy: -222.051 Base-Backbone interact. energy: 4.591 local terms energy: -208.378410 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -23.383 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -640.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612522 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.483 local terms energy: -216.118092 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -628.508838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.508838 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -183.433 Base-Backbone interact. energy: 0.639 local terms energy: -214.990573 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -591.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379202 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.675 local terms energy: -191.507858 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -487.346085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.346085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346085 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -164.970 Base-Backbone interact. energy: 1.692 local terms energy: -169.999655 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -29.435 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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -435.120858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.120858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.120858 (E_RNA) where: Base-Base interactions energy: -286.154 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.444 local terms energy: -148.523457 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -31.656 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -263.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.586953 (E_RNA) where: Base-Base interactions energy: -134.971 where: short stacking energy: -65.339 Base-Backbone interact. energy: -0.226 local terms energy: -128.389814 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: 10.532 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -819.062630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.062630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.062630 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -248.526 Base-Backbone interact. energy: -0.936 local terms energy: -262.090374 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -799.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.439638 (E_RNA) where: Base-Base interactions energy: -564.939 where: short stacking energy: -234.644 Base-Backbone interact. energy: -1.444 local terms energy: -233.056487 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -62.232 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -715.416170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.416170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.416170 (E_RNA) where: Base-Base interactions energy: -483.567 where: short stacking energy: -211.384 Base-Backbone interact. energy: -0.223 local terms energy: -231.626505 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -60.590 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -782.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.811833 (E_RNA) where: Base-Base interactions energy: -525.552 where: short stacking energy: -241.874 Base-Backbone interact. energy: -0.963 local terms energy: -256.297354 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -74.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -621.585923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.585923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.585923 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.410 local terms energy: -211.747956 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -625.297822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.297822 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.926 local terms energy: -204.579435 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -52.634 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -576.871936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871936 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.008 local terms energy: -183.985885 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -478.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.370811 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -141.422 Base-Backbone interact. energy: -2.120 local terms energy: -170.394726 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -433.061417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061417 (E_RNA) where: Base-Base interactions energy: -286.508 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.651 local terms energy: -145.902863 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -281.244457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.244457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.244457 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -85.238 Base-Backbone interact. energy: 0.171 local terms energy: -135.329876 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -3.793 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -830.104017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.104017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.104017 (E_RNA) where: Base-Base interactions energy: -566.033 where: short stacking energy: -253.386 Base-Backbone interact. energy: -0.417 local terms energy: -263.653794 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -79.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -802.890621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.890621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.890621 (E_RNA) where: Base-Base interactions energy: -553.325 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.432 local terms energy: -249.134243 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -66.482 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -712.609376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.609376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.609376 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -203.874 Base-Backbone interact. energy: -1.032 local terms energy: -213.554546 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -757.772712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.772712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.772712 (E_RNA) where: Base-Base interactions energy: -527.450 where: short stacking energy: -219.405 Base-Backbone interact. energy: -0.649 local terms energy: -229.673699 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -659.581262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.581262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.581262 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -195.528 Base-Backbone interact. energy: -0.278 local terms energy: -204.656899 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -23.581 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -624.638628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.638628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.638628 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -175.867 Base-Backbone interact. energy: 0.361 local terms energy: -204.197572 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -581.805406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.805406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805406 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.323 local terms energy: -184.456067 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -480.073956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073956 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.479 local terms energy: -167.586682 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -442.319507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.319507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319507 (E_RNA) where: Base-Base interactions energy: -289.260 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.979 local terms energy: -152.080747 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -21.782 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -282.263587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.263587 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.247 local terms energy: -142.084026 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -819.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.297618 (E_RNA) where: Base-Base interactions energy: -558.641 where: short stacking energy: -252.389 Base-Backbone interact. energy: -1.504 local terms energy: -259.152894 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -77.403 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -808.033748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.033748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.033748 (E_RNA) where: Base-Base interactions energy: -563.197 where: short stacking energy: -238.222 Base-Backbone interact. energy: -0.951 local terms energy: -243.885729 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -775.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.482432 (E_RNA) where: Base-Base interactions energy: -544.307 where: short stacking energy: -233.028 Base-Backbone interact. energy: 0.210 local terms energy: -231.385647 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -65.205 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -697.994822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.994822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.994822 (E_RNA) where: Base-Base interactions energy: -477.171 where: short stacking energy: -208.423 Base-Backbone interact. energy: -0.657 local terms energy: -220.166601 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -649.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.138724 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -189.642 Base-Backbone interact. energy: -0.591 local terms energy: -210.511949 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -53.136 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -623.026553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.026553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.026553 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -183.606 Base-Backbone interact. energy: -1.080 local terms energy: -209.131279 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -550.534019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534019 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -147.116 Base-Backbone interact. energy: -1.111 local terms energy: -195.236842 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -470.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.009633 (E_RNA) where: Base-Base interactions energy: -281.722 where: short stacking energy: -126.707 Base-Backbone interact. energy: -1.248 local terms energy: -187.039460 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -460.627499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.627499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.627499 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -129.069 Base-Backbone interact. energy: -0.219 local terms energy: -170.003385 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -309.871731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.871731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871731 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -94.428 Base-Backbone interact. energy: 1.063 local terms energy: -140.353693 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -13.628 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -828.661878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.661878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.661878 (E_RNA) where: Base-Base interactions energy: -565.530 where: short stacking energy: -261.970 Base-Backbone interact. energy: -0.459 local terms energy: -262.673178 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -806.547462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.547462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.547462 (E_RNA) where: Base-Base interactions energy: -551.290 where: short stacking energy: -238.313 Base-Backbone interact. energy: -1.372 local terms energy: -253.885648 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -784.452403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.452403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.452403 (E_RNA) where: Base-Base interactions energy: -549.189 where: short stacking energy: -240.793 Base-Backbone interact. energy: -0.384 local terms energy: -234.879345 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -710.143886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.143886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.143886 (E_RNA) where: Base-Base interactions energy: -485.247 where: short stacking energy: -209.164 Base-Backbone interact. energy: -1.279 local terms energy: -223.618087 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -59.786 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -665.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.384924 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -206.977 Base-Backbone interact. energy: -1.523 local terms energy: -214.295414 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -619.314143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.314143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.314143 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.538 local terms energy: -221.840653 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -547.270567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270567 (E_RNA) where: Base-Base interactions energy: -359.919 where: short stacking energy: -165.624 Base-Backbone interact. energy: 0.334 local terms energy: -187.685599 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -496.115094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115094 (E_RNA) where: Base-Base interactions energy: -332.548 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.058 local terms energy: -163.508861 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.678 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -444.120892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.120892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.120892 (E_RNA) where: Base-Base interactions energy: -287.329 where: short stacking energy: -135.520 Base-Backbone interact. energy: 0.275 local terms energy: -157.066888 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -32.943 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -313.366569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.366569 (E_RNA) where: Base-Base interactions energy: -170.291 where: short stacking energy: -93.562 Base-Backbone interact. energy: 0.043 local terms energy: -143.119099 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -815.841763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.841763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.841763 (E_RNA) where: Base-Base interactions energy: -578.940 where: short stacking energy: -226.637 Base-Backbone interact. energy: -0.960 local terms energy: -235.941692 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -809.507785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.507785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.507785 (E_RNA) where: Base-Base interactions energy: -557.207 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.851 local terms energy: -251.449507 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -777.210375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.210375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.210375 (E_RNA) where: Base-Base interactions energy: -540.433 where: short stacking energy: -233.801 Base-Backbone interact. energy: -1.088 local terms energy: -235.689445 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -66.876 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: 428 Temperature: 1.050000 Total energy: -708.647475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.647475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.647475 (E_RNA) where: Base-Base interactions energy: -470.804 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.928 local terms energy: -236.915392 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -59.987 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -658.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.277905 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -190.383 Base-Backbone interact. energy: -0.823 local terms energy: -214.723808 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -634.829966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.829966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.829966 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -189.293 Base-Backbone interact. energy: -0.962 local terms energy: -205.846810 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -544.739059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739059 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.585 local terms energy: -199.403748 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -483.608015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608015 (E_RNA) where: Base-Base interactions energy: -303.194 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.596 local terms energy: -179.817933 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -465.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574230 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -141.973 Base-Backbone interact. energy: 1.324 local terms energy: -182.132195 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -244.475859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.475859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.475859 (E_RNA) where: Base-Base interactions energy: -99.850 where: short stacking energy: -56.917 Base-Backbone interact. energy: 0.079 local terms energy: -144.705410 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: 3.815 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -829.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.153711 (E_RNA) where: Base-Base interactions energy: -571.566 where: short stacking energy: -244.000 Base-Backbone interact. energy: -2.131 local terms energy: -255.457163 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -70.222 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -809.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.542787 (E_RNA) where: Base-Base interactions energy: -538.498 where: short stacking energy: -246.851 Base-Backbone interact. energy: -0.422 local terms energy: -270.622952 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -76.762 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -781.029595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.029595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.029595 (E_RNA) where: Base-Base interactions energy: -531.664 where: short stacking energy: -244.579 Base-Backbone interact. energy: -0.909 local terms energy: -248.457150 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -75.720 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -694.805193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.805193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.805193 (E_RNA) where: Base-Base interactions energy: -472.256 where: short stacking energy: -208.232 Base-Backbone interact. energy: -1.449 local terms energy: -221.100589 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -657.977154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.977154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.977154 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -190.888 Base-Backbone interact. energy: 0.269 local terms energy: -206.411112 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -614.135809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.135809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.135809 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -177.929 Base-Backbone interact. energy: -1.566 local terms energy: -187.828908 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -42.807 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -546.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.867472 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.998 local terms energy: -193.368400 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -477.589132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589132 (E_RNA) where: Base-Base interactions energy: -299.799 where: short stacking energy: -142.725 Base-Backbone interact. energy: -1.156 local terms energy: -176.634782 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -467.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477075 (E_RNA) where: Base-Base interactions energy: -298.230 where: short stacking energy: -146.110 Base-Backbone interact. energy: 0.352 local terms energy: -169.599270 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -258.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.429874 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -68.611 Base-Backbone interact. energy: -0.466 local terms energy: -130.506759 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: 5.734 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -821.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.685292 (E_RNA) where: Base-Base interactions energy: -562.992 where: short stacking energy: -254.719 Base-Backbone interact. energy: 0.524 local terms energy: -259.216431 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -77.380 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -811.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.013260 (E_RNA) where: Base-Base interactions energy: -569.384 where: short stacking energy: -234.548 Base-Backbone interact. energy: -1.006 local terms energy: -240.623996 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -802.087447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.087447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.087447 (E_RNA) where: Base-Base interactions energy: -554.249 where: short stacking energy: -250.552 Base-Backbone interact. energy: -0.301 local terms energy: -247.538396 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -701.509106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.509106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509106 (E_RNA) where: Base-Base interactions energy: -478.392 where: short stacking energy: -207.121 Base-Backbone interact. energy: -2.574 local terms energy: -220.543027 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -664.820592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.820592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.820592 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.427 local terms energy: -229.886738 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -57.666 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -669.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.477649 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -193.513 Base-Backbone interact. energy: -0.617 local terms energy: -206.815257 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.633 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -546.380639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380639 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.235 local terms energy: -182.382315 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -462.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.504006 (E_RNA) where: Base-Base interactions energy: -290.939 where: short stacking energy: -143.387 Base-Backbone interact. energy: 1.020 local terms energy: -172.585110 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -489.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.372397 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -144.792 Base-Backbone interact. energy: 0.399 local terms energy: -163.276866 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -306.019905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.019905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.019905 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -89.251 Base-Backbone interact. energy: 1.279 local terms energy: -138.093327 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -820.039632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.039632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.039632 (E_RNA) where: Base-Base interactions energy: -554.604 where: short stacking energy: -253.666 Base-Backbone interact. energy: -0.470 local terms energy: -264.965383 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -796.578030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.578030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.578030 (E_RNA) where: Base-Base interactions energy: -553.648 where: short stacking energy: -235.568 Base-Backbone interact. energy: -0.669 local terms energy: -242.260668 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -788.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.807872 (E_RNA) where: Base-Base interactions energy: -536.344 where: short stacking energy: -233.664 Base-Backbone interact. energy: 0.688 local terms energy: -253.151328 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -75.457 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: 431 Temperature: 1.050000 Total energy: -718.334269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.334269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.334269 (E_RNA) where: Base-Base interactions energy: -487.606 where: short stacking energy: -195.093 Base-Backbone interact. energy: 0.122 local terms energy: -230.850270 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -55.354 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -660.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.610830 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -194.422 Base-Backbone interact. energy: -0.015 local terms energy: -214.221408 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -45.878 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -681.260680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.260680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.260680 (E_RNA) where: Base-Base interactions energy: -472.227 where: short stacking energy: -201.990 Base-Backbone interact. energy: 1.715 local terms energy: -210.748513 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -543.938323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938323 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -161.715 Base-Backbone interact. energy: 0.127 local terms energy: -190.249995 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -41.796 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: 431 Temperature: 1.250000 Total energy: -534.674571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674571 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.854 local terms energy: -185.011066 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.185 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: 431 Temperature: 1.300000 Total energy: -479.802003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.802003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.802003 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -133.310 Base-Backbone interact. energy: 0.525 local terms energy: -177.365291 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -292.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.549412 (E_RNA) where: Base-Base interactions energy: -165.082 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.612 local terms energy: -126.855513 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -809.281853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.281853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.281853 (E_RNA) where: Base-Base interactions energy: -564.771 where: short stacking energy: -229.507 Base-Backbone interact. energy: -0.881 local terms energy: -243.629992 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -64.260 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -798.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.889070 (E_RNA) where: Base-Base interactions energy: -556.703 where: short stacking energy: -236.973 Base-Backbone interact. energy: -1.648 local terms energy: -240.537774 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -68.757 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -779.132711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.132711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.132711 (E_RNA) where: Base-Base interactions energy: -525.331 where: short stacking energy: -237.870 Base-Backbone interact. energy: -0.346 local terms energy: -253.454797 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -73.637 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -696.372172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.372172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.372172 (E_RNA) where: Base-Base interactions energy: -480.150 where: short stacking energy: -209.544 Base-Backbone interact. energy: -2.214 local terms energy: -214.008261 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -653.469028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.469028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.469028 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -189.752 Base-Backbone interact. energy: -0.821 local terms energy: -231.538151 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -57.239 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -632.193675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.193675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.193675 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -193.224 Base-Backbone interact. energy: -0.637 local terms energy: -201.766209 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -28.242 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -581.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656125 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -161.636 Base-Backbone interact. energy: 1.766 local terms energy: -200.008518 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -575.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922641 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -172.865 Base-Backbone interact. energy: -1.032 local terms energy: -184.330170 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -444.531562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.531562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531562 (E_RNA) where: Base-Base interactions energy: -281.717 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.926 local terms energy: -161.888126 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -27.887 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -309.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933678 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -93.030 Base-Backbone interact. energy: 1.412 local terms energy: -136.967329 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -813.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.495093 (E_RNA) where: Base-Base interactions energy: -576.691 where: short stacking energy: -244.494 Base-Backbone interact. energy: -0.605 local terms energy: -236.198737 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -70.522 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -798.920753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.920753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.920753 (E_RNA) where: Base-Base interactions energy: -548.163 where: short stacking energy: -247.707 Base-Backbone interact. energy: 0.034 local terms energy: -250.792181 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -781.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.831297 (E_RNA) where: Base-Base interactions energy: -523.379 where: short stacking energy: -238.963 Base-Backbone interact. energy: -0.971 local terms energy: -257.481331 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -73.904 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -657.441478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.441478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.441478 (E_RNA) where: Base-Base interactions energy: -460.999 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.366 local terms energy: -196.076600 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -683.432533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.432533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.432533 (E_RNA) where: Base-Base interactions energy: -473.676 where: short stacking energy: -202.453 Base-Backbone interact. energy: -0.978 local terms energy: -208.778988 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -675.315534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.315534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.315534 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.271 local terms energy: -209.648396 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -57.309 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: 433 Temperature: 1.200000 Total energy: -541.658629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658629 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -153.423 Base-Backbone interact. energy: -1.725 local terms energy: -182.419190 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -26.807 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -545.915590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915590 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.430 local terms energy: -188.515511 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -43.891 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -411.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312712 (E_RNA) where: Base-Base interactions energy: -257.913 where: short stacking energy: -119.771 Base-Backbone interact. energy: -0.379 local terms energy: -153.019844 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -300.576258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.576258 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.696 local terms energy: -152.104908 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -824.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.685430 (E_RNA) where: Base-Base interactions energy: -565.698 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.365 local terms energy: -257.622032 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -72.888 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -808.310313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.310313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.310313 (E_RNA) where: Base-Base interactions energy: -551.178 where: short stacking energy: -247.434 Base-Backbone interact. energy: -1.689 local terms energy: -255.443249 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -70.446 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -780.255177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.255177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.255177 (E_RNA) where: Base-Base interactions energy: -539.287 where: short stacking energy: -243.640 Base-Backbone interact. energy: 0.153 local terms energy: -241.120396 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -68.962 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -659.801136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.801136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.801136 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -200.392 Base-Backbone interact. energy: -0.572 local terms energy: -219.488047 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -688.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.508284 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -201.789 Base-Backbone interact. energy: 1.455 local terms energy: -209.992778 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -57.453 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -628.848021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.848021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.848021 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -193.237 Base-Backbone interact. energy: -2.849 local terms energy: -213.358902 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -51.364 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: 434 Temperature: 1.200000 Total energy: -557.546615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546615 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -156.439 Base-Backbone interact. energy: 4.144 local terms energy: -167.066508 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -549.217424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217424 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -161.964 Base-Backbone interact. energy: -1.018 local terms energy: -195.460804 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -443.790929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.790929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.790929 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.387 local terms energy: -169.514809 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -311.351222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.351222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.351222 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.561 local terms energy: -154.356529 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -15.585 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -831.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.321720 (E_RNA) where: Base-Base interactions energy: -569.172 where: short stacking energy: -258.018 Base-Backbone interact. energy: -0.756 local terms energy: -261.394217 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -815.435151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.435151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.435151 (E_RNA) where: Base-Base interactions energy: -556.948 where: short stacking energy: -251.950 Base-Backbone interact. energy: -0.169 local terms energy: -258.317778 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -75.678 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -766.469702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.469702 (E_RNA) where: Base-Base interactions energy: -535.586 where: short stacking energy: -214.700 Base-Backbone interact. energy: 0.223 local terms energy: -231.106876 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -40.730 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -684.238793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.238793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.238793 (E_RNA) where: Base-Base interactions energy: -461.480 where: short stacking energy: -211.697 Base-Backbone interact. energy: 4.661 local terms energy: -227.419629 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -673.564246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.564246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.564246 (E_RNA) where: Base-Base interactions energy: -470.938 where: short stacking energy: -190.397 Base-Backbone interact. energy: 0.322 local terms energy: -202.947756 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -612.167643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.167643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.167643 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -188.550 Base-Backbone interact. energy: -0.138 local terms energy: -204.310979 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -551.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074536 (E_RNA) where: Base-Base interactions energy: -356.231 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.514 local terms energy: -194.330262 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -36.843 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -548.881667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881667 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.427 local terms energy: -181.341636 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -42.509 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -407.888102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.888102 (E_RNA) where: Base-Base interactions energy: -241.066 where: short stacking energy: -108.635 Base-Backbone interact. energy: 2.061 local terms energy: -168.883155 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -24.454 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -289.530792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.530792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.530792 (E_RNA) where: Base-Base interactions energy: -162.410 where: short stacking energy: -90.504 Base-Backbone interact. energy: -0.361 local terms energy: -126.759823 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -817.831181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.831181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.831181 (E_RNA) where: Base-Base interactions energy: -555.510 where: short stacking energy: -251.204 Base-Backbone interact. energy: -1.115 local terms energy: -261.206276 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -73.843 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -795.645769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.645769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.645769 (E_RNA) where: Base-Base interactions energy: -546.885 where: short stacking energy: -241.622 Base-Backbone interact. energy: -0.515 local terms energy: -248.245538 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -72.715 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -769.387685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.387685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.387685 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.872 local terms energy: -232.327920 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -32.044 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -690.002008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.002008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.002008 (E_RNA) where: Base-Base interactions energy: -481.634 where: short stacking energy: -192.246 Base-Backbone interact. energy: -0.066 local terms energy: -208.301305 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -660.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.342990 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -199.674 Base-Backbone interact. energy: -0.915 local terms energy: -224.878175 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -624.351584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.351584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.351584 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -190.656 Base-Backbone interact. energy: -0.605 local terms energy: -207.259722 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -541.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105614 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -156.743 Base-Backbone interact. energy: -1.245 local terms energy: -179.877924 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -32.823 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -559.620880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620880 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.710 local terms energy: -181.798637 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -379.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.618288 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -103.712 Base-Backbone interact. energy: -1.233 local terms energy: -145.555349 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -326.365162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.365162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.365162 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -104.200 Base-Backbone interact. energy: -1.325 local terms energy: -136.131215 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -817.540770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.540770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.540770 (E_RNA) where: Base-Base interactions energy: -563.836 where: short stacking energy: -257.633 Base-Backbone interact. energy: -0.351 local terms energy: -253.354414 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -793.005285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.005285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.005285 (E_RNA) where: Base-Base interactions energy: -552.054 where: short stacking energy: -220.149 Base-Backbone interact. energy: -0.595 local terms energy: -240.356669 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -791.700137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.700137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.700137 (E_RNA) where: Base-Base interactions energy: -556.978 where: short stacking energy: -225.581 Base-Backbone interact. energy: 2.025 local terms energy: -236.748005 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -690.377889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.377889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.377889 (E_RNA) where: Base-Base interactions energy: -462.234 where: short stacking energy: -221.909 Base-Backbone interact. energy: -0.744 local terms energy: -227.400114 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -63.888 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -679.723920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.723920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.723920 (E_RNA) where: Base-Base interactions energy: -463.072 where: short stacking energy: -209.532 Base-Backbone interact. energy: -0.082 local terms energy: -216.569149 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -623.116894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.116894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.116894 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.847 local terms energy: -202.896849 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -48.226 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -550.232496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232496 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.422 local terms energy: -201.902553 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -563.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747466 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.901 local terms energy: -188.149154 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -404.661757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.661757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661757 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -121.981 Base-Backbone interact. energy: -2.103 local terms energy: -154.773335 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -309.523201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.523201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.523201 (E_RNA) where: Base-Base interactions energy: -146.332 where: short stacking energy: -72.845 Base-Backbone interact. energy: -1.017 local terms energy: -162.174167 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -5.107 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -824.622301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.622301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.622301 (E_RNA) where: Base-Base interactions energy: -566.999 where: short stacking energy: -260.923 Base-Backbone interact. energy: -0.069 local terms energy: -257.554558 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -787.076656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.076656 (E_RNA) where: Base-Base interactions energy: -547.699 where: short stacking energy: -218.911 Base-Backbone interact. energy: -0.877 local terms energy: -238.500115 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -34.641 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -794.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.135537 (E_RNA) where: Base-Base interactions energy: -558.339 where: short stacking energy: -249.076 Base-Backbone interact. energy: -0.110 local terms energy: -235.686339 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -75.402 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -667.197320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.197320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.197320 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -200.739 Base-Backbone interact. energy: -0.804 local terms energy: -209.054685 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -665.396566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.396566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.396566 (E_RNA) where: Base-Base interactions energy: -466.662 where: short stacking energy: -205.625 Base-Backbone interact. energy: -1.432 local terms energy: -197.302508 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.625 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -616.967947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.967947 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -186.014 Base-Backbone interact. energy: 0.806 local terms energy: -210.477899 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -567.541505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541505 (E_RNA) where: Base-Base interactions energy: -360.725 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.079 local terms energy: -206.737136 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -38.910 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -520.375625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375625 (E_RNA) where: Base-Base interactions energy: -343.667 where: short stacking energy: -165.000 Base-Backbone interact. energy: 0.854 local terms energy: -177.563203 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -45.448 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -394.461935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.461935 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.573 local terms energy: -161.677742 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -283.369847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.369847 (E_RNA) where: Base-Base interactions energy: -150.840 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.595 local terms energy: -131.934827 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -822.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.049189 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -252.577 Base-Backbone interact. energy: -0.258 local terms energy: -248.969590 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -825.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.724452 (E_RNA) where: Base-Base interactions energy: -559.919 where: short stacking energy: -251.874 Base-Backbone interact. energy: 1.410 local terms energy: -267.215806 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -770.874573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.874573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.874573 (E_RNA) where: Base-Base interactions energy: -531.990 where: short stacking energy: -227.013 Base-Backbone interact. energy: -0.928 local terms energy: -237.956986 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -70.199 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -669.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.841010 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -206.108 Base-Backbone interact. energy: -0.713 local terms energy: -215.998639 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -59.582 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -646.991033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.991033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.991033 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -206.594 Base-Backbone interact. energy: 0.536 local terms energy: -215.051439 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -585.265316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265316 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -179.937 Base-Backbone interact. energy: -0.036 local terms energy: -188.720727 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -606.130134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130134 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.699 local terms energy: -201.289262 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -543.202855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202855 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -162.155 Base-Backbone interact. energy: -1.743 local terms energy: -172.986347 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -429.771295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.771295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.771295 (E_RNA) where: Base-Base interactions energy: -271.437 where: short stacking energy: -141.761 Base-Backbone interact. energy: 0.064 local terms energy: -158.398401 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -313.723849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723849 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -106.769 Base-Backbone interact. energy: 3.025 local terms energy: -141.147253 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -816.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.290936 (E_RNA) where: Base-Base interactions energy: -563.433 where: short stacking energy: -259.364 Base-Backbone interact. energy: -0.725 local terms energy: -252.133013 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -805.531820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.531820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.531820 (E_RNA) where: Base-Base interactions energy: -544.644 where: short stacking energy: -245.612 Base-Backbone interact. energy: -1.497 local terms energy: -259.390408 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -766.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.712825 (E_RNA) where: Base-Base interactions energy: -539.384 where: short stacking energy: -224.092 Base-Backbone interact. energy: -4.096 local terms energy: -223.232511 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -696.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.985118 (E_RNA) where: Base-Base interactions energy: -473.610 where: short stacking energy: -210.196 Base-Backbone interact. energy: -1.385 local terms energy: -221.990015 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -641.311290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.311290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.311290 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -186.987 Base-Backbone interact. energy: -0.456 local terms energy: -218.159314 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -632.012952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.012952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012952 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -188.838 Base-Backbone interact. energy: 0.604 local terms energy: -194.162393 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -52.692 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -615.603215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.603215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.603215 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -182.660 Base-Backbone interact. energy: -0.830 local terms energy: -196.709159 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -540.763782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763782 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.242 local terms energy: -192.178423 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -339.656223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.656223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.656223 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -107.864 Base-Backbone interact. energy: 0.931 local terms energy: -152.646606 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -346.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574238 (E_RNA) where: Base-Base interactions energy: -206.286 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.550 local terms energy: -139.737984 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -815.551458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.551458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.551458 (E_RNA) where: Base-Base interactions energy: -541.110 where: short stacking energy: -253.194 Base-Backbone interact. energy: -0.522 local terms energy: -273.920173 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -815.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.833745 (E_RNA) where: Base-Base interactions energy: -557.312 where: short stacking energy: -263.130 Base-Backbone interact. energy: -2.131 local terms energy: -256.390074 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -76.810 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -795.115907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.115907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.115907 (E_RNA) where: Base-Base interactions energy: -565.805 where: short stacking energy: -226.162 Base-Backbone interact. energy: -1.618 local terms energy: -227.693631 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -57.315 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: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -647.500858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.500858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.500858 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -188.473 Base-Backbone interact. energy: 7.029 local terms energy: -228.618380 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -648.516635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.516635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.516635 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -187.073 Base-Backbone interact. energy: -2.009 local terms energy: -216.484053 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -630.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.010616 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.799 local terms energy: -209.976272 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -619.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.705580 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -179.978 Base-Backbone interact. energy: 0.097 local terms energy: -195.370611 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -552.755768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755768 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -166.968 Base-Backbone interact. energy: 0.722 local terms energy: -171.655310 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -320.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298223 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.669 local terms energy: -150.675122 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -329.129238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.129238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.129238 (E_RNA) where: Base-Base interactions energy: -180.563 where: short stacking energy: -87.749 Base-Backbone interact. energy: -1.874 local terms energy: -146.691977 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -832.578307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.578307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.578307 (E_RNA) where: Base-Base interactions energy: -562.613 where: short stacking energy: -264.503 Base-Backbone interact. energy: -0.534 local terms energy: -269.431614 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -79.861 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -787.398665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.398665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.398665 (E_RNA) where: Base-Base interactions energy: -539.804 where: short stacking energy: -228.674 Base-Backbone interact. energy: 0.809 local terms energy: -248.404563 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -62.787 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -777.243017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.243017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.243017 (E_RNA) where: Base-Base interactions energy: -554.373 where: short stacking energy: -229.590 Base-Backbone interact. energy: -2.003 local terms energy: -220.866831 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -65.645 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -677.663679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.663679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.663679 (E_RNA) where: Base-Base interactions energy: -467.359 where: short stacking energy: -210.022 Base-Backbone interact. energy: -1.219 local terms energy: -209.084907 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -53.999 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -649.641203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.641203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.641203 (E_RNA) where: Base-Base interactions energy: -456.439 where: short stacking energy: -194.062 Base-Backbone interact. energy: 0.141 local terms energy: -193.342688 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -647.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.017337 (E_RNA) where: Base-Base interactions energy: -463.432 where: short stacking energy: -198.323 Base-Backbone interact. energy: -0.468 local terms energy: -183.116746 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -648.595930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.595930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.595930 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -177.045 Base-Backbone interact. energy: -1.929 local terms energy: -214.178015 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -487.935729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935729 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -125.029 Base-Backbone interact. energy: 0.808 local terms energy: -179.159301 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -421.360110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360110 (E_RNA) where: Base-Base interactions energy: -259.473 where: short stacking energy: -125.779 Base-Backbone interact. energy: -2.964 local terms energy: -158.923616 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -309.934724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.934724 (E_RNA) where: Base-Base interactions energy: -155.619 where: short stacking energy: -93.795 Base-Backbone interact. energy: -1.056 local terms energy: -153.259794 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -820.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.571438 (E_RNA) where: Base-Base interactions energy: -554.173 where: short stacking energy: -244.097 Base-Backbone interact. energy: -3.205 local terms energy: -263.193802 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -820.612332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.612332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.612332 (E_RNA) where: Base-Base interactions energy: -561.297 where: short stacking energy: -265.664 Base-Backbone interact. energy: -0.724 local terms energy: -258.591097 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -787.896501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.896501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.896501 (E_RNA) where: Base-Base interactions energy: -547.080 where: short stacking energy: -232.412 Base-Backbone interact. energy: -1.483 local terms energy: -239.333672 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -29.496 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -675.053497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.053497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.053497 (E_RNA) where: Base-Base interactions energy: -461.782 where: short stacking energy: -200.606 Base-Backbone interact. energy: -0.793 local terms energy: -212.478777 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -663.080346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.080346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.080346 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -193.294 Base-Backbone interact. energy: -1.681 local terms energy: -220.317688 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -643.719920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.719920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.719920 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.937 local terms energy: -204.813305 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -46.716 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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -631.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.473558 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -166.561 Base-Backbone interact. energy: 2.280 local terms energy: -192.543853 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -548.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981742 (E_RNA) where: Base-Base interactions energy: -360.265 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.224 local terms energy: -188.492760 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -437.711100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711100 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.846 local terms energy: -171.561550 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -294.988799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.988799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988799 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.882 local terms energy: -122.612524 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: 6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -825.092896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.092896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.092896 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -249.963 Base-Backbone interact. energy: 0.055 local terms energy: -271.777848 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -814.933817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.933817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.933817 (E_RNA) where: Base-Base interactions energy: -565.621 where: short stacking energy: -248.604 Base-Backbone interact. energy: -0.760 local terms energy: -248.553539 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -772.731403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.731403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.731403 (E_RNA) where: Base-Base interactions energy: -551.212 where: short stacking energy: -235.626 Base-Backbone interact. energy: 1.112 local terms energy: -222.631011 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -683.965744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.965744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.965744 (E_RNA) where: Base-Base interactions energy: -458.518 where: short stacking energy: -214.131 Base-Backbone interact. energy: -1.392 local terms energy: -224.055432 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -57.664 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: 444 Temperature: 1.100000 Total energy: -651.696707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.696707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.696707 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -184.003 Base-Backbone interact. energy: -0.290 local terms energy: -215.121214 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -57.238 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -602.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872585 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.879 local terms energy: -198.331016 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -635.391353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.391353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.391353 (E_RNA) where: Base-Base interactions energy: -451.613 where: short stacking energy: -176.537 Base-Backbone interact. energy: 0.248 local terms energy: -184.026402 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -30.129 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -516.985515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.985515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985515 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.531 local terms energy: -165.348503 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -27.480 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: 444 Temperature: 1.300000 Total energy: -374.594506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594506 (E_RNA) where: Base-Base interactions energy: -230.104 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.241 local terms energy: -144.249950 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -8.150 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -295.991178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.991178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.991178 (E_RNA) where: Base-Base interactions energy: -161.376 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.387 local terms energy: -134.228092 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -24.502 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -820.256395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.256395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.256395 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -243.245 Base-Backbone interact. energy: -1.122 local terms energy: -252.773707 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -801.053088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.053088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.053088 (E_RNA) where: Base-Base interactions energy: -560.316 where: short stacking energy: -235.419 Base-Backbone interact. energy: -1.818 local terms energy: -238.918883 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -70.476 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -812.068841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.068841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.068841 (E_RNA) where: Base-Base interactions energy: -557.866 where: short stacking energy: -255.141 Base-Backbone interact. energy: -1.093 local terms energy: -253.110068 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -78.701 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -652.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.182410 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -189.604 Base-Backbone interact. energy: -0.146 local terms energy: -208.906718 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -689.862970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.862970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.862970 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -204.877 Base-Backbone interact. energy: -0.548 local terms energy: -228.939710 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -56.352 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -629.208959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.208959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.208959 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -188.603 Base-Backbone interact. energy: -1.567 local terms energy: -206.952817 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -609.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747906 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -182.555 Base-Backbone interact. energy: -0.407 local terms energy: -211.606305 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -514.008009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008009 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -147.916 Base-Backbone interact. energy: 0.241 local terms energy: -178.439378 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -383.015614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015614 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -106.014 Base-Backbone interact. energy: -1.165 local terms energy: -153.465678 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -295.712621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.712621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.712621 (E_RNA) where: Base-Base interactions energy: -155.387 where: short stacking energy: -88.595 Base-Backbone interact. energy: 0.354 local terms energy: -140.679589 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -811.287340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.287340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.287340 (E_RNA) where: Base-Base interactions energy: -568.988 where: short stacking energy: -228.206 Base-Backbone interact. energy: -1.071 local terms energy: -241.228940 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -804.437124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.437124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.437124 (E_RNA) where: Base-Base interactions energy: -554.296 where: short stacking energy: -242.027 Base-Backbone interact. energy: -0.054 local terms energy: -250.086997 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -801.823086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.823086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.823086 (E_RNA) where: Base-Base interactions energy: -554.448 where: short stacking energy: -263.511 Base-Backbone interact. energy: -0.420 local terms energy: -246.954831 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -78.611 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -663.980094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.980094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.980094 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -194.232 Base-Backbone interact. energy: -1.057 local terms energy: -218.877134 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -645.181729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.181729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.181729 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -186.707 Base-Backbone interact. energy: 3.918 local terms energy: -190.180531 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -16.829 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -656.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459550 (E_RNA) where: Base-Base interactions energy: -459.399 where: short stacking energy: -204.317 Base-Backbone interact. energy: 0.768 local terms energy: -197.828975 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -34.430 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -590.046521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046521 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -169.827 Base-Backbone interact. energy: 0.516 local terms energy: -184.290589 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -512.411301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.411301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411301 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.287 local terms energy: -172.852399 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -21.655 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -371.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.404530 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -103.608 Base-Backbone interact. energy: -2.384 local terms energy: -133.337117 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -315.365639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.365639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.365639 (E_RNA) where: Base-Base interactions energy: -181.227 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.579 local terms energy: -133.560410 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -801.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.869846 (E_RNA) where: Base-Base interactions energy: -563.386 where: short stacking energy: -232.634 Base-Backbone interact. energy: -1.938 local terms energy: -236.545392 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -819.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.950950 (E_RNA) where: Base-Base interactions energy: -555.579 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.394 local terms energy: -263.978540 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -779.260617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.260617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.260617 (E_RNA) where: Base-Base interactions energy: -523.629 where: short stacking energy: -238.276 Base-Backbone interact. energy: -1.199 local terms energy: -254.432796 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -655.795299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.795299 (E_RNA) where: Base-Base interactions energy: -453.240 where: short stacking energy: -218.888 Base-Backbone interact. energy: -0.049 local terms energy: -202.506044 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -656.208124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.208124 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.604 local terms energy: -227.691545 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -630.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.157430 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -196.529 Base-Backbone interact. energy: -1.036 local terms energy: -196.138452 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -609.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633589 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -176.369 Base-Backbone interact. energy: -1.509 local terms energy: -195.602378 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -45.702 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -538.485831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.485831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485831 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -175.862 Base-Backbone interact. energy: 1.334 local terms energy: -192.928558 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -28.648 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -370.580025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.580025 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -97.201 Base-Backbone interact. energy: -1.985 local terms energy: -163.481666 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -14.129 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -287.087786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.087786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087786 (E_RNA) where: Base-Base interactions energy: -137.724 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.849 local terms energy: -148.515413 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: 4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -816.310512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.310512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.310512 (E_RNA) where: Base-Base interactions energy: -570.943 where: short stacking energy: -241.332 Base-Backbone interact. energy: -2.340 local terms energy: -243.027330 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -813.541971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.541971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.541971 (E_RNA) where: Base-Base interactions energy: -557.136 where: short stacking energy: -256.490 Base-Backbone interact. energy: -0.120 local terms energy: -256.286177 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -72.317 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -796.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.784696 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -253.308 Base-Backbone interact. energy: 0.796 local terms energy: -241.440382 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -74.461 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -654.757837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.757837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.757837 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -192.719 Base-Backbone interact. energy: -2.820 local terms energy: -214.997487 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -51.913 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -646.075943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.075943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.075943 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -189.478 Base-Backbone interact. energy: -0.517 local terms energy: -213.216030 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -631.341575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.341575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.341575 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -184.246 Base-Backbone interact. energy: 0.769 local terms energy: -189.068906 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858999 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.516 local terms energy: -193.632463 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -42.388 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -578.400964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400964 (E_RNA) where: Base-Base interactions energy: -385.662 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.566 local terms energy: -192.172866 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -393.200042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200042 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.599 local terms energy: -154.480659 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -17.498 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -324.219890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.219890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.219890 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -100.207 Base-Backbone interact. energy: 4.278 local terms energy: -142.296382 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -810.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.659745 (E_RNA) where: Base-Base interactions energy: -566.650 where: short stacking energy: -234.990 Base-Backbone interact. energy: -1.345 local terms energy: -242.664713 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -804.840480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.840480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.840480 (E_RNA) where: Base-Base interactions energy: -544.766 where: short stacking energy: -244.702 Base-Backbone interact. energy: -0.192 local terms energy: -259.882665 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -790.795665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.795665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.795665 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -240.902 Base-Backbone interact. energy: -1.457 local terms energy: -251.081845 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -688.787133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.787133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.787133 (E_RNA) where: Base-Base interactions energy: -464.570 where: short stacking energy: -214.214 Base-Backbone interact. energy: -1.135 local terms energy: -223.082699 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -656.811672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.811672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.811672 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -198.450 Base-Backbone interact. energy: -1.026 local terms energy: -224.309331 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -631.926281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.926281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.926281 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -183.945 Base-Backbone interact. energy: 0.981 local terms energy: -194.747696 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -29.235 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.452207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452207 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -157.605 Base-Backbone interact. energy: -2.266 local terms energy: -201.552269 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -575.282399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282399 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.854 local terms energy: -192.997903 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -33.782 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: 449 Temperature: 1.300000 Total energy: -414.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.573048 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -128.106 Base-Backbone interact. energy: 1.543 local terms energy: -170.247356 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -26.505 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -346.613709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613709 (E_RNA) where: Base-Base interactions energy: -199.237 where: short stacking energy: -94.700 Base-Backbone interact. energy: -2.741 local terms energy: -144.635504 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -813.892459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.892459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.892459 (E_RNA) where: Base-Base interactions energy: -564.333 where: short stacking energy: -239.899 Base-Backbone interact. energy: -0.967 local terms energy: -248.592124 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -67.244 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -795.943435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.943435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.943435 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -242.356 Base-Backbone interact. energy: -1.264 local terms energy: -244.100639 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -795.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.155706 (E_RNA) where: Base-Base interactions energy: -533.629 where: short stacking energy: -235.511 Base-Backbone interact. energy: -0.158 local terms energy: -261.368750 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -71.375 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -667.801586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.801586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.801586 (E_RNA) where: Base-Base interactions energy: -467.437 where: short stacking energy: -200.630 Base-Backbone interact. energy: 0.156 local terms energy: -200.520646 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -53.817 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -658.468962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.468962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.468962 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -191.335 Base-Backbone interact. energy: -0.290 local terms energy: -210.279797 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -629.629370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.629370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.629370 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -175.167 Base-Backbone interact. energy: -4.376 local terms energy: -180.710983 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -545.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107728 (E_RNA) where: Base-Base interactions energy: -370.079 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.157 local terms energy: -174.870937 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -552.739683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739683 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.901 local terms energy: -172.326665 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.087 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -468.965498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.965498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965498 (E_RNA) where: Base-Base interactions energy: -298.290 where: short stacking energy: -140.173 Base-Backbone interact. energy: 0.385 local terms energy: -171.060210 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.035 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -357.774939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.774939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.774939 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.969 local terms energy: -138.684733 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -825.713371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.713371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.713371 (E_RNA) where: Base-Base interactions energy: -591.127 where: short stacking energy: -241.220 Base-Backbone interact. energy: -0.562 local terms energy: -234.024691 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -62.198 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -823.216029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.216029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.216029 (E_RNA) where: Base-Base interactions energy: -569.822 where: short stacking energy: -266.485 Base-Backbone interact. energy: -0.772 local terms energy: -252.621487 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -80.225 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -794.613637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.613637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.613637 (E_RNA) where: Base-Base interactions energy: -544.000 where: short stacking energy: -246.217 Base-Backbone interact. energy: -0.840 local terms energy: -249.772781 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -675.811869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.811869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.811869 (E_RNA) where: Base-Base interactions energy: -465.583 where: short stacking energy: -206.156 Base-Backbone interact. energy: -0.455 local terms energy: -209.774711 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -662.993445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.993445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.993445 (E_RNA) where: Base-Base interactions energy: -459.387 where: short stacking energy: -192.806 Base-Backbone interact. energy: 0.153 local terms energy: -203.759675 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.703 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -634.500381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.500381 (E_RNA) where: Base-Base interactions energy: -454.213 where: short stacking energy: -183.403 Base-Backbone interact. energy: 1.860 local terms energy: -182.146557 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -555.718954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718954 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.199 local terms energy: -186.594859 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -460.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523174 (E_RNA) where: Base-Base interactions energy: -290.699 where: short stacking energy: -143.391 Base-Backbone interact. energy: 1.172 local terms energy: -170.996888 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -37.799 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -499.731942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731942 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.524 local terms energy: -165.745557 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -372.254862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.254862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.254862 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.150 local terms energy: -132.165490 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -812.005874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.005874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.005874 (E_RNA) where: Base-Base interactions energy: -563.982 where: short stacking energy: -237.120 Base-Backbone interact. energy: -2.344 local terms energy: -245.680376 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -811.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.156001 (E_RNA) where: Base-Base interactions energy: -566.465 where: short stacking energy: -253.400 Base-Backbone interact. energy: -0.864 local terms energy: -243.826880 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -72.997 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -781.691292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.691292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.691292 (E_RNA) where: Base-Base interactions energy: -539.049 where: short stacking energy: -243.875 Base-Backbone interact. energy: 0.162 local terms energy: -242.804670 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -72.980 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -660.863634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.863634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.863634 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -200.612 Base-Backbone interact. energy: -0.493 local terms energy: -219.086121 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -680.947762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.947762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.947762 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -199.483 Base-Backbone interact. energy: -0.677 local terms energy: -198.399709 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -639.888032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.888032 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.409 local terms energy: -216.174664 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -560.717698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.717698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717698 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -166.724 Base-Backbone interact. energy: -1.309 local terms energy: -194.166312 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -419.873309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.873309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.873309 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.980 local terms energy: -141.318377 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -492.765240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765240 (E_RNA) where: Base-Base interactions energy: -329.848 where: short stacking energy: -143.727 Base-Backbone interact. energy: -1.477 local terms energy: -161.439463 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -366.977503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.977503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.977503 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -98.332 Base-Backbone interact. energy: -1.028 local terms energy: -149.191003 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -816.848813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.848813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.848813 (E_RNA) where: Base-Base interactions energy: -571.184 where: short stacking energy: -252.246 Base-Backbone interact. energy: -1.633 local terms energy: -244.031855 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -71.348 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -798.084357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.084357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.084357 (E_RNA) where: Base-Base interactions energy: -566.589 where: short stacking energy: -244.466 Base-Backbone interact. energy: -1.539 local terms energy: -229.956185 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -62.434 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -790.382354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.382354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.382354 (E_RNA) where: Base-Base interactions energy: -541.916 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.091 local terms energy: -248.375621 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -690.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.188954 (E_RNA) where: Base-Base interactions energy: -459.660 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.822 local terms energy: -229.706960 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -72.137 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -695.220339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.220339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.220339 (E_RNA) where: Base-Base interactions energy: -500.718 where: short stacking energy: -200.947 Base-Backbone interact. energy: 0.568 local terms energy: -195.070818 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -51.677 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -639.670278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.670278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.670278 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -190.129 Base-Backbone interact. energy: -1.645 local terms energy: -210.951319 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -537.038135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.038135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.038135 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.365 local terms energy: -188.245392 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -533.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324540 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.422 local terms energy: -176.565173 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -31.998 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -407.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.996040 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -118.592 Base-Backbone interact. energy: 1.000 local terms energy: -164.732634 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -13.236 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -377.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.551083 (E_RNA) where: Base-Base interactions energy: -217.246 where: short stacking energy: -93.891 Base-Backbone interact. energy: -1.481 local terms energy: -158.824841 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -812.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.515292 (E_RNA) where: Base-Base interactions energy: -551.338 where: short stacking energy: -246.668 Base-Backbone interact. energy: -0.742 local terms energy: -260.435229 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -803.387961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.387961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.387961 (E_RNA) where: Base-Base interactions energy: -561.389 where: short stacking energy: -230.116 Base-Backbone interact. energy: 0.396 local terms energy: -242.394710 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -62.983 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -798.543152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.543152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.543152 (E_RNA) where: Base-Base interactions energy: -558.753 where: short stacking energy: -250.708 Base-Backbone interact. energy: -0.121 local terms energy: -239.669081 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -669.177010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.177010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.177010 (E_RNA) where: Base-Base interactions energy: -471.386 where: short stacking energy: -206.024 Base-Backbone interact. energy: -0.185 local terms energy: -197.605675 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -23.651 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -674.604484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.604484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.604484 (E_RNA) where: Base-Base interactions energy: -472.028 where: short stacking energy: -194.885 Base-Backbone interact. energy: 0.133 local terms energy: -202.709800 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -644.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.714229 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -195.708 Base-Backbone interact. energy: -0.361 local terms energy: -223.664784 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -551.187410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187410 (E_RNA) where: Base-Base interactions energy: -368.414 where: short stacking energy: -159.397 Base-Backbone interact. energy: -1.051 local terms energy: -181.721641 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -38.769 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -545.489773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.489773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489773 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.629 local terms energy: -175.581586 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -32.399 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -376.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.939466 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -97.687 Base-Backbone interact. energy: 2.955 local terms energy: -167.135696 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -8.994 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -367.583709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.583709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.583709 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.055 local terms energy: -140.013702 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -11.825 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -826.889694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.889694 (E_RNA) where: Base-Base interactions energy: -577.280 where: short stacking energy: -254.353 Base-Backbone interact. energy: -0.185 local terms energy: -249.425003 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -68.114 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -801.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.567490 (E_RNA) where: Base-Base interactions energy: -552.501 where: short stacking energy: -230.353 Base-Backbone interact. energy: -0.669 local terms energy: -248.396833 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -39.889 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -792.190823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.190823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.190823 (E_RNA) where: Base-Base interactions energy: -554.788 where: short stacking energy: -243.972 Base-Backbone interact. energy: -0.924 local terms energy: -236.479167 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -696.503003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503003 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.756 local terms energy: -206.555759 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -675.508694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.508694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.508694 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -209.370 Base-Backbone interact. energy: -1.078 local terms energy: -216.414093 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -34.030 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -624.728193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.728193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.728193 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.397 local terms energy: -227.361527 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -538.892311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892311 (E_RNA) where: Base-Base interactions energy: -353.753 where: short stacking energy: -152.641 Base-Backbone interact. energy: 1.742 local terms energy: -186.881046 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -503.152754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152754 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -157.038 Base-Backbone interact. energy: 4.341 local terms energy: -174.005972 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -371.826408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.826408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826408 (E_RNA) where: Base-Base interactions energy: -223.750 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.475 local terms energy: -147.602217 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -420.666867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.666867 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -115.326 Base-Backbone interact. energy: -1.342 local terms energy: -159.028021 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -24.139 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -837.700833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.700833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.700833 (E_RNA) where: Base-Base interactions energy: -589.513 where: short stacking energy: -246.862 Base-Backbone interact. energy: -1.530 local terms energy: -246.658014 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -31.963 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -816.667735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.667735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.667735 (E_RNA) where: Base-Base interactions energy: -565.851 where: short stacking energy: -244.471 Base-Backbone interact. energy: -0.364 local terms energy: -250.452056 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -778.094886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.094886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.094886 (E_RNA) where: Base-Base interactions energy: -529.841 where: short stacking energy: -233.784 Base-Backbone interact. energy: -1.904 local terms energy: -246.349860 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -71.114 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: 456 Temperature: 1.050000 Total energy: -725.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.386283 (E_RNA) where: Base-Base interactions energy: -505.891 where: short stacking energy: -215.291 Base-Backbone interact. energy: 1.943 local terms energy: -221.438580 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -670.523134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.523134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.523134 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -206.651 Base-Backbone interact. energy: 0.637 local terms energy: -231.867545 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -57.030 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -643.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726046 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -187.542 Base-Backbone interact. energy: -1.175 local terms energy: -200.921110 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -520.069692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069692 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.075 local terms energy: -190.006526 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -520.041635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.041635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041635 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -148.197 Base-Backbone interact. energy: -1.111 local terms energy: -185.905674 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -33.672 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -394.211542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.211542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211542 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -121.902 Base-Backbone interact. energy: -1.082 local terms energy: -154.127705 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -356.895824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.895824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.895824 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.568 local terms energy: -154.315482 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -11.962 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -831.653627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.653627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.653627 (E_RNA) where: Base-Base interactions energy: -599.183 where: short stacking energy: -253.670 Base-Backbone interact. energy: -3.575 local terms energy: -228.895461 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -823.418636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.418636 (E_RNA) where: Base-Base interactions energy: -572.357 where: short stacking energy: -257.074 Base-Backbone interact. energy: -1.359 local terms energy: -249.702210 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -73.417 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -762.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.172167 (E_RNA) where: Base-Base interactions energy: -520.888 where: short stacking energy: -231.712 Base-Backbone interact. energy: -0.022 local terms energy: -241.262052 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -709.594820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.594820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.594820 (E_RNA) where: Base-Base interactions energy: -478.126 where: short stacking energy: -208.756 Base-Backbone interact. energy: 1.127 local terms energy: -232.595757 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -51.068 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -660.161647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.161647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.161647 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -182.740 Base-Backbone interact. energy: 1.431 local terms energy: -216.593017 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -625.829334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.829334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.829334 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.582 local terms energy: -201.691866 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -514.320920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.320920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320920 (E_RNA) where: Base-Base interactions energy: -339.407 where: short stacking energy: -149.224 Base-Backbone interact. energy: 1.344 local terms energy: -176.257433 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -32.797 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -501.429222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429222 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.552 local terms energy: -169.478588 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -362.786885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786885 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -98.823 Base-Backbone interact. energy: 1.125 local terms energy: -129.644200 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -372.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987598 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -125.755 Base-Backbone interact. energy: 1.617 local terms energy: -162.686118 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -820.423124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.423124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.423124 (E_RNA) where: Base-Base interactions energy: -576.208 where: short stacking energy: -258.657 Base-Backbone interact. energy: -2.056 local terms energy: -242.159010 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -802.838076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.838076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.838076 (E_RNA) where: Base-Base interactions energy: -556.667 where: short stacking energy: -241.981 Base-Backbone interact. energy: -1.330 local terms energy: -244.841438 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -786.801282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.801282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.801282 (E_RNA) where: Base-Base interactions energy: -535.782 where: short stacking energy: -241.207 Base-Backbone interact. energy: -0.377 local terms energy: -250.642689 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -69.494 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -701.416489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.416489 (E_RNA) where: Base-Base interactions energy: -483.467 where: short stacking energy: -205.537 Base-Backbone interact. energy: -0.271 local terms energy: -217.678612 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -657.326432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.326432 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.658 local terms energy: -222.072638 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -620.533661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.533661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.533661 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -198.453 Base-Backbone interact. energy: 4.727 local terms energy: -205.290277 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -51.406 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -542.030940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030940 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.920 local terms energy: -180.904090 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -37.489 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -502.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755729 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.482 local terms energy: -173.748736 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -406.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979528 (E_RNA) where: Base-Base interactions energy: -239.389 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.904 local terms energy: -166.686736 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -376.217989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.217989 (E_RNA) where: Base-Base interactions energy: -231.515 where: short stacking energy: -111.545 Base-Backbone interact. energy: 1.742 local terms energy: -146.445174 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -824.175372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.175372 (E_RNA) where: Base-Base interactions energy: -578.080 where: short stacking energy: -237.235 Base-Backbone interact. energy: -2.620 local terms energy: -243.474898 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -64.557 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -799.795283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.795283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.795283 (E_RNA) where: Base-Base interactions energy: -551.195 where: short stacking energy: -245.332 Base-Backbone interact. energy: -0.824 local terms energy: -247.776489 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -780.391765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.391765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.391765 (E_RNA) where: Base-Base interactions energy: -542.131 where: short stacking energy: -238.001 Base-Backbone interact. energy: -0.239 local terms energy: -238.021375 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -74.436 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: 459 Temperature: 1.050000 Total energy: -695.288601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.288601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.288601 (E_RNA) where: Base-Base interactions energy: -480.900 where: short stacking energy: -213.577 Base-Backbone interact. energy: -0.931 local terms energy: -213.458183 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -659.126194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.126194 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -206.344 Base-Backbone interact. energy: -0.720 local terms energy: -216.470044 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -627.222829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.222829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.222829 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -199.038 Base-Backbone interact. energy: -0.228 local terms energy: -203.086700 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -28.814 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -592.082239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082239 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -161.746 Base-Backbone interact. energy: -1.985 local terms energy: -195.378801 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -510.839139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839139 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.750 local terms energy: -176.829688 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -379.378308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378308 (E_RNA) where: Base-Base interactions energy: -223.848 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.851 local terms energy: -154.678774 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -17.889 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -343.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.522548 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -90.751 Base-Backbone interact. energy: 1.565 local terms energy: -134.633714 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -826.947207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.947207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.947207 (E_RNA) where: Base-Base interactions energy: -583.486 where: short stacking energy: -248.713 Base-Backbone interact. energy: -1.622 local terms energy: -241.838987 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -802.219951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.219951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.219951 (E_RNA) where: Base-Base interactions energy: -545.198 where: short stacking energy: -247.461 Base-Backbone interact. energy: -0.100 local terms energy: -256.922588 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -779.954661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.954661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954661 (E_RNA) where: Base-Base interactions energy: -528.269 where: short stacking energy: -237.841 Base-Backbone interact. energy: 0.273 local terms energy: -251.959012 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -65.037 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -699.268606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.268606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.268606 (E_RNA) where: Base-Base interactions energy: -480.026 where: short stacking energy: -184.138 Base-Backbone interact. energy: -1.360 local terms energy: -217.882727 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.947 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -660.767680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.767680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.767680 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -213.915 Base-Backbone interact. energy: 0.346 local terms energy: -212.616597 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -58.703 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -640.949426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.949426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.949426 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -192.887 Base-Backbone interact. energy: -0.415 local terms energy: -217.270375 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -33.551 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -544.385647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385647 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -153.685 Base-Backbone interact. energy: -1.393 local terms energy: -181.223183 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -581.398730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398730 (E_RNA) where: Base-Base interactions energy: -383.086 where: short stacking energy: -168.481 Base-Backbone interact. energy: 0.585 local terms energy: -198.897492 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -390.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.740568 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.406 local terms energy: -154.181018 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -437.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.200446 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -127.429 Base-Backbone interact. energy: 0.059 local terms energy: -151.578779 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -814.995647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.995647 (E_RNA) where: Base-Base interactions energy: -572.965 where: short stacking energy: -245.247 Base-Backbone interact. energy: -1.433 local terms energy: -240.597574 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -64.720 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -818.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.354412 (E_RNA) where: Base-Base interactions energy: -560.144 where: short stacking energy: -260.326 Base-Backbone interact. energy: -0.017 local terms energy: -258.193491 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -73.165 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -799.625386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.625386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.625386 (E_RNA) where: Base-Base interactions energy: -562.778 where: short stacking energy: -257.449 Base-Backbone interact. energy: 0.260 local terms energy: -237.107322 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -70.315 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -715.139760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.139760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.139760 (E_RNA) where: Base-Base interactions energy: -499.957 where: short stacking energy: -205.091 Base-Backbone interact. energy: -0.625 local terms energy: -214.557031 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -55.284 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -662.063600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.063600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.063600 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -201.097 Base-Backbone interact. energy: 0.550 local terms energy: -219.819640 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -55.879 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -648.981373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.981373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.981373 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -214.786 Base-Backbone interact. energy: 0.930 local terms energy: -229.818762 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -556.081468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081468 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.493 local terms energy: -184.014166 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -572.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820935 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.923 local terms energy: -207.436929 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -366.644885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.644885 (E_RNA) where: Base-Base interactions energy: -216.124 where: short stacking energy: -118.147 Base-Backbone interact. energy: -2.649 local terms energy: -147.871968 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -427.117748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.117748 (E_RNA) where: Base-Base interactions energy: -272.351 where: short stacking energy: -117.585 Base-Backbone interact. energy: -1.075 local terms energy: -153.692440 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -826.076881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.076881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.076881 (E_RNA) where: Base-Base interactions energy: -576.274 where: short stacking energy: -245.521 Base-Backbone interact. energy: -0.465 local terms energy: -249.338001 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -68.473 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -812.232268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.232268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.232268 (E_RNA) where: Base-Base interactions energy: -557.074 where: short stacking energy: -263.055 Base-Backbone interact. energy: 2.473 local terms energy: -257.631098 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -789.612411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.612411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.612411 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -239.963 Base-Backbone interact. energy: -0.424 local terms energy: -253.110400 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -693.795018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.795018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.795018 (E_RNA) where: Base-Base interactions energy: -484.532 where: short stacking energy: -192.436 Base-Backbone interact. energy: -2.375 local terms energy: -206.887774 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -39.485 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -662.229481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.229481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.229481 (E_RNA) where: Base-Base interactions energy: -458.504 where: short stacking energy: -207.160 Base-Backbone interact. energy: -1.008 local terms energy: -202.717191 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -632.465124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.465124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.465124 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.328 local terms energy: -211.156846 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -54.619 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -599.530846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530846 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.501 local terms energy: -194.588538 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -524.199084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199084 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -161.002 Base-Backbone interact. energy: -1.609 local terms energy: -188.645809 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -440.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.226388 (E_RNA) where: Base-Base interactions energy: -269.643 where: short stacking energy: -122.871 Base-Backbone interact. energy: 0.210 local terms energy: -170.793711 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -375.761878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.761878 (E_RNA) where: Base-Base interactions energy: -230.527 where: short stacking energy: -115.810 Base-Backbone interact. energy: -1.718 local terms energy: -143.516894 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -810.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.727394 (E_RNA) where: Base-Base interactions energy: -563.486 where: short stacking energy: -235.988 Base-Backbone interact. energy: 1.112 local terms energy: -248.353238 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -795.924981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.924981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.924981 (E_RNA) where: Base-Base interactions energy: -545.974 where: short stacking energy: -238.070 Base-Backbone interact. energy: 0.176 local terms energy: -250.126268 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -804.869379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.869379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.869379 (E_RNA) where: Base-Base interactions energy: -551.134 where: short stacking energy: -249.691 Base-Backbone interact. energy: -0.015 local terms energy: -253.720448 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -699.791035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.791035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.791035 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -195.641 Base-Backbone interact. energy: -1.399 local terms energy: -200.253627 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -647.959462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.959462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.959462 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -194.088 Base-Backbone interact. energy: -0.563 local terms energy: -207.197640 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -626.650765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.650765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.650765 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -184.832 Base-Backbone interact. energy: -0.720 local terms energy: -208.370347 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -625.778358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778358 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.565 local terms energy: -211.070572 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -521.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749360 (E_RNA) where: Base-Base interactions energy: -326.173 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.746 local terms energy: -194.831009 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -461.541424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.541424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.541424 (E_RNA) where: Base-Base interactions energy: -283.149 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.130 local terms energy: -178.262657 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -359.649970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.649970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.649970 (E_RNA) where: Base-Base interactions energy: -218.594 where: short stacking energy: -104.393 Base-Backbone interact. energy: 0.711 local terms energy: -141.767088 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -827.240587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.240587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.240587 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -249.977 Base-Backbone interact. energy: -0.710 local terms energy: -268.755366 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -79.863 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: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -799.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.903033 (E_RNA) where: Base-Base interactions energy: -569.285 where: short stacking energy: -246.315 Base-Backbone interact. energy: -0.389 local terms energy: -230.229263 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -798.628635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.628635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.628635 (E_RNA) where: Base-Base interactions energy: -536.774 where: short stacking energy: -241.050 Base-Backbone interact. energy: -0.806 local terms energy: -261.048665 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -74.379 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -689.679602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.679602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.679602 (E_RNA) where: Base-Base interactions energy: -471.165 where: short stacking energy: -186.722 Base-Backbone interact. energy: -1.301 local terms energy: -217.214131 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -48.485 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -645.526352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.526352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.526352 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -198.567 Base-Backbone interact. energy: -0.300 local terms energy: -211.242621 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -631.249326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.249326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.249326 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -198.411 Base-Backbone interact. energy: 1.544 local terms energy: -212.631549 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.429 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -580.218398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218398 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.186 local terms energy: -188.165682 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -498.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043084 (E_RNA) where: Base-Base interactions energy: -311.935 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.273 local terms energy: -185.835605 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -33.581 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -462.612990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.612990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.612990 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -126.285 Base-Backbone interact. energy: 2.550 local terms energy: -170.646255 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -392.201664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201664 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.165 local terms energy: -163.188228 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -24.777 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: 465 Temperature: 0.900000 Total energy: -800.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.148976 (E_RNA) where: Base-Base interactions energy: -529.603 where: short stacking energy: -243.054 Base-Backbone interact. energy: -0.069 local terms energy: -270.477153 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -78.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -812.478524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.478524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.478524 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -256.441 Base-Backbone interact. energy: -0.808 local terms energy: -252.283261 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -75.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -786.205714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.205714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.205714 (E_RNA) where: Base-Base interactions energy: -541.319 where: short stacking energy: -213.944 Base-Backbone interact. energy: -1.229 local terms energy: -243.658039 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -63.591 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -705.897215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.897215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.897215 (E_RNA) where: Base-Base interactions energy: -488.769 where: short stacking energy: -204.885 Base-Backbone interact. energy: 0.129 local terms energy: -217.257080 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -613.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.945124 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -190.349 Base-Backbone interact. energy: -1.240 local terms energy: -208.771540 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -631.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.648654 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -200.945 Base-Backbone interact. energy: -0.556 local terms energy: -191.913272 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -596.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592496 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -170.472 Base-Backbone interact. energy: 0.101 local terms energy: -200.957292 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -38.542 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: 465 Temperature: 1.250000 Total energy: -481.849751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849751 (E_RNA) where: Base-Base interactions energy: -319.647 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.461 local terms energy: -161.741453 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -27.426 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -466.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512670 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -142.527 Base-Backbone interact. energy: -2.277 local terms energy: -176.203294 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -30.419 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -359.508923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508923 (E_RNA) where: Base-Base interactions energy: -199.323 where: short stacking energy: -102.610 Base-Backbone interact. energy: -0.649 local terms energy: -159.536922 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -811.996876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.996876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.996876 (E_RNA) where: Base-Base interactions energy: -553.225 where: short stacking energy: -251.024 Base-Backbone interact. energy: -0.416 local terms energy: -258.356186 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -78.857 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -798.396451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.396451 (E_RNA) where: Base-Base interactions energy: -549.838 where: short stacking energy: -245.892 Base-Backbone interact. energy: -0.521 local terms energy: -248.037308 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -72.059 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -782.289383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.289383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.289383 (E_RNA) where: Base-Base interactions energy: -540.428 where: short stacking energy: -224.299 Base-Backbone interact. energy: -0.942 local terms energy: -240.920323 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -713.772265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.772265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.772265 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -206.797 Base-Backbone interact. energy: 1.522 local terms energy: -215.854955 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -653.598391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598391 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -197.129 Base-Backbone interact. energy: -0.896 local terms energy: -208.107644 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -50.694 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -613.149010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.149010 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.492 local terms energy: -201.916761 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -601.867753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867753 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.587 local terms energy: -193.920604 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -34.205 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: 466 Temperature: 1.250000 Total energy: -454.872683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.872683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872683 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.304 local terms energy: -181.560000 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -426.598179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.598179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.598179 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -124.305 Base-Backbone interact. energy: 1.151 local terms energy: -138.281811 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -384.025001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025001 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.292 local terms energy: -151.805232 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -23.905 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -821.046044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.046044 (E_RNA) where: Base-Base interactions energy: -551.165 where: short stacking energy: -245.314 Base-Backbone interact. energy: -0.267 local terms energy: -269.613605 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -78.820 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -804.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.484151 (E_RNA) where: Base-Base interactions energy: -551.563 where: short stacking energy: -223.539 Base-Backbone interact. energy: -0.809 local terms energy: -252.112677 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -70.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -801.978638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.978638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.978638 (E_RNA) where: Base-Base interactions energy: -541.801 where: short stacking energy: -248.800 Base-Backbone interact. energy: -2.072 local terms energy: -258.105932 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -713.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.017962 (E_RNA) where: Base-Base interactions energy: -498.172 where: short stacking energy: -201.414 Base-Backbone interact. energy: -1.200 local terms energy: -213.645957 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -51.323 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -669.866566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.866566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.866566 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -194.323 Base-Backbone interact. energy: 0.443 local terms energy: -223.773892 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -611.782512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782512 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -195.500 Base-Backbone interact. energy: -0.653 local terms energy: -200.087791 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -560.175194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175194 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.739 local terms energy: -184.616678 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -44.123 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -433.662630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.662630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.662630 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -120.056 Base-Backbone interact. energy: -1.903 local terms energy: -157.057086 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -441.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458019 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -140.654 Base-Backbone interact. energy: 1.421 local terms energy: -155.365967 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -351.795514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.795514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.795514 (E_RNA) where: Base-Base interactions energy: -217.784 where: short stacking energy: -100.517 Base-Backbone interact. energy: 1.354 local terms energy: -135.365893 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -822.865605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.865605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.865605 (E_RNA) where: Base-Base interactions energy: -561.716 where: short stacking energy: -264.401 Base-Backbone interact. energy: -0.417 local terms energy: -260.732818 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -81.056 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -804.763967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.763967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.763967 (E_RNA) where: Base-Base interactions energy: -545.798 where: short stacking energy: -231.868 Base-Backbone interact. energy: -0.788 local terms energy: -258.178168 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -797.113503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.113503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.113503 (E_RNA) where: Base-Base interactions energy: -557.315 where: short stacking energy: -246.819 Base-Backbone interact. energy: -0.582 local terms energy: -239.216727 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -707.282686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282686 (E_RNA) where: Base-Base interactions energy: -478.663 where: short stacking energy: -196.960 Base-Backbone interact. energy: 1.452 local terms energy: -230.071948 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -33.988 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -676.265085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.265085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.265085 (E_RNA) where: Base-Base interactions energy: -462.175 where: short stacking energy: -207.209 Base-Backbone interact. energy: -0.438 local terms energy: -213.652147 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -611.289239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.289239 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.769 local terms energy: -227.857829 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -564.388884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388884 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -157.444 Base-Backbone interact. energy: 0.197 local terms energy: -190.277232 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -439.431926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431926 (E_RNA) where: Base-Base interactions energy: -290.159 where: short stacking energy: -146.984 Base-Backbone interact. energy: 0.833 local terms energy: -150.105258 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -447.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.960446 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -124.355 Base-Backbone interact. energy: -1.282 local terms energy: -157.984457 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -20.863 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -340.313748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.313748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.313748 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -100.426 Base-Backbone interact. energy: 0.237 local terms energy: -135.988914 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -828.008657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.008657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.008657 (E_RNA) where: Base-Base interactions energy: -560.559 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.367 local terms energy: -267.082552 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -806.022962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.022962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.022962 (E_RNA) where: Base-Base interactions energy: -550.704 where: short stacking energy: -250.029 Base-Backbone interact. energy: -0.361 local terms energy: -254.957600 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -779.965512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.965512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.965512 (E_RNA) where: Base-Base interactions energy: -540.964 where: short stacking energy: -215.558 Base-Backbone interact. energy: -0.956 local terms energy: -238.046082 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -32.245 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -692.367508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.367508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.367508 (E_RNA) where: Base-Base interactions energy: -465.402 where: short stacking energy: -200.826 Base-Backbone interact. energy: -0.293 local terms energy: -226.672843 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -59.531 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: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -688.066206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.066206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.066206 (E_RNA) where: Base-Base interactions energy: -486.051 where: short stacking energy: -192.869 Base-Backbone interact. energy: 1.610 local terms energy: -203.625153 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -27.065 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -632.761495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.761495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.761495 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -198.205 Base-Backbone interact. energy: 0.056 local terms energy: -210.521634 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -587.524100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524100 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.118 local terms energy: -196.641690 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -28.271 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -518.705378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705378 (E_RNA) where: Base-Base interactions energy: -351.418 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.760 local terms energy: -166.527726 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -39.569 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -433.728563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.728563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728563 (E_RNA) where: Base-Base interactions energy: -260.924 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.373 local terms energy: -172.432043 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -19.100 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -357.437060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.437060 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -107.345 Base-Backbone interact. energy: -1.423 local terms energy: -151.030033 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -812.611653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.611653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.611653 (E_RNA) where: Base-Base interactions energy: -548.123 where: short stacking energy: -249.391 Base-Backbone interact. energy: -0.042 local terms energy: -264.446167 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -70.668 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -820.437048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.437048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.437048 (E_RNA) where: Base-Base interactions energy: -567.473 where: short stacking energy: -264.084 Base-Backbone interact. energy: 0.162 local terms energy: -253.126682 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -72.295 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -797.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.716232 (E_RNA) where: Base-Base interactions energy: -566.995 where: short stacking energy: -237.131 Base-Backbone interact. energy: 0.567 local terms energy: -231.288035 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -686.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.278016 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -208.207 Base-Backbone interact. energy: -0.588 local terms energy: -237.181158 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -62.926 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -677.871594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.871594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.871594 (E_RNA) where: Base-Base interactions energy: -469.866 where: short stacking energy: -189.214 Base-Backbone interact. energy: 1.020 local terms energy: -209.026017 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -44.633 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -620.786256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.786256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.786256 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.304 local terms energy: -212.873912 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -552.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862341 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -166.972 Base-Backbone interact. energy: -1.424 local terms energy: -195.919409 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -542.199630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199630 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.994 local terms energy: -188.363909 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -461.652054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.652054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.652054 (E_RNA) where: Base-Base interactions energy: -300.509 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.445 local terms energy: -160.698346 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -23.152 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: 470 Temperature: 1.350000 Total energy: -295.512040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.512040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.512040 (E_RNA) where: Base-Base interactions energy: -154.907 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.763 local terms energy: -139.842693 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -11.600 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -822.733431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.733431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.733431 (E_RNA) where: Base-Base interactions energy: -555.044 where: short stacking energy: -252.946 Base-Backbone interact. energy: 0.626 local terms energy: -268.315575 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -808.399357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.399357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.399357 (E_RNA) where: Base-Base interactions energy: -570.944 where: short stacking energy: -236.038 Base-Backbone interact. energy: -0.155 local terms energy: -237.300268 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -67.295 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -789.021376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.021376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.021376 (E_RNA) where: Base-Base interactions energy: -530.656 where: short stacking energy: -246.738 Base-Backbone interact. energy: 0.728 local terms energy: -259.094075 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -688.581718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.581718 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -201.728 Base-Backbone interact. energy: -1.393 local terms energy: -223.209204 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -687.540852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.540852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.540852 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -199.433 Base-Backbone interact. energy: 0.170 local terms energy: -205.289766 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -42.057 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -609.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956433 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.399 local terms energy: -196.232991 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -23.482 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: 471 Temperature: 1.200000 Total energy: -554.073992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073992 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -175.533 Base-Backbone interact. energy: -1.163 local terms energy: -176.485194 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.960 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -525.636909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636909 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -155.125 Base-Backbone interact. energy: 0.826 local terms energy: -175.800444 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -35.713 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: 471 Temperature: 1.300000 Total energy: -435.295587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.295587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.295587 (E_RNA) where: Base-Base interactions energy: -279.971 where: short stacking energy: -127.557 Base-Backbone interact. energy: -1.207 local terms energy: -154.118156 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -287.554183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.554183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554183 (E_RNA) where: Base-Base interactions energy: -145.511 where: short stacking energy: -89.388 Base-Backbone interact. energy: 0.933 local terms energy: -142.976356 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -814.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.328697 (E_RNA) where: Base-Base interactions energy: -553.099 where: short stacking energy: -253.118 Base-Backbone interact. energy: 0.357 local terms energy: -261.586498 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -804.010883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.010883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.010883 (E_RNA) where: Base-Base interactions energy: -558.523 where: short stacking energy: -232.901 Base-Backbone interact. energy: -2.878 local terms energy: -242.609482 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -807.800382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.800382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.800382 (E_RNA) where: Base-Base interactions energy: -552.704 where: short stacking energy: -245.895 Base-Backbone interact. energy: -0.701 local terms energy: -254.395555 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -687.598077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.598077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.598077 (E_RNA) where: Base-Base interactions energy: -459.599 where: short stacking energy: -200.058 Base-Backbone interact. energy: -1.649 local terms energy: -226.350261 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -684.921518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.921518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.921518 (E_RNA) where: Base-Base interactions energy: -467.609 where: short stacking energy: -197.111 Base-Backbone interact. energy: -1.504 local terms energy: -215.808577 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -646.860920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.860920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.860920 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -181.385 Base-Backbone interact. energy: -1.218 local terms energy: -206.381525 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -568.157658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157658 (E_RNA) where: Base-Base interactions energy: -366.669 where: short stacking energy: -177.032 Base-Backbone interact. energy: 0.212 local terms energy: -201.700217 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -36.144 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -564.427192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427192 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.494 local terms energy: -199.776266 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -31.710 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -475.631492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.631492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631492 (E_RNA) where: Base-Base interactions energy: -293.420 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.960 local terms energy: -181.251720 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -280.433595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.433595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.433595 (E_RNA) where: Base-Base interactions energy: -138.451 where: short stacking energy: -90.040 Base-Backbone interact. energy: 0.021 local terms energy: -142.004048 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -816.269251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.269251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.269251 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -242.354 Base-Backbone interact. energy: -0.278 local terms energy: -272.829791 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -77.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -802.784810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.784810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.784810 (E_RNA) where: Base-Base interactions energy: -555.961 where: short stacking energy: -259.623 Base-Backbone interact. energy: -0.004 local terms energy: -246.820399 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -775.641878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.641878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.641878 (E_RNA) where: Base-Base interactions energy: -549.886 where: short stacking energy: -229.670 Base-Backbone interact. energy: -0.336 local terms energy: -225.419647 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -62.279 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -709.609746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.609746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.609746 (E_RNA) where: Base-Base interactions energy: -491.336 where: short stacking energy: -200.123 Base-Backbone interact. energy: -0.005 local terms energy: -218.268495 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -670.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.534602 (E_RNA) where: Base-Base interactions energy: -456.620 where: short stacking energy: -208.294 Base-Backbone interact. energy: -1.348 local terms energy: -212.566820 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -634.452835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.452835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.452835 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.529 local terms energy: -199.512715 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -553.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753710 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.469 local terms energy: -183.210342 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -538.303469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303469 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.626 local terms energy: -168.242884 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -37.398 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -454.069427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.069427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.069427 (E_RNA) where: Base-Base interactions energy: -291.445 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.838 local terms energy: -161.786052 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -15.291 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -314.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515211 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.104 local terms energy: -146.857681 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -815.397313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.397313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.397313 (E_RNA) where: Base-Base interactions energy: -553.259 where: short stacking energy: -252.834 Base-Backbone interact. energy: -0.458 local terms energy: -261.680309 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -73.097 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -818.275166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.275166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.275166 (E_RNA) where: Base-Base interactions energy: -559.845 where: short stacking energy: -256.329 Base-Backbone interact. energy: 0.796 local terms energy: -259.225778 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -798.138294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.138294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.138294 (E_RNA) where: Base-Base interactions energy: -558.415 where: short stacking energy: -226.795 Base-Backbone interact. energy: -1.910 local terms energy: -237.813286 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -720.580244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.580244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.580244 (E_RNA) where: Base-Base interactions energy: -499.891 where: short stacking energy: -211.029 Base-Backbone interact. energy: -1.626 local terms energy: -219.063101 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -659.218894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.218894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.218894 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -210.085 Base-Backbone interact. energy: -1.108 local terms energy: -225.486364 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -616.711873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.711873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.711873 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -204.412 Base-Backbone interact. energy: -0.327 local terms energy: -216.404864 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -53.811 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -564.801827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801827 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.146 local terms energy: -204.267074 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -56.199 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -518.034873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.034873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034873 (E_RNA) where: Base-Base interactions energy: -348.293 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.637 local terms energy: -169.105037 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -380.941754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.941754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.941754 (E_RNA) where: Base-Base interactions energy: -215.591 where: short stacking energy: -114.100 Base-Backbone interact. energy: 5.317 local terms energy: -170.668188 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -444.164919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.164919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.164919 (E_RNA) where: Base-Base interactions energy: -285.835 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.681 local terms energy: -157.648841 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -812.418370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.418370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.418370 (E_RNA) where: Base-Base interactions energy: -551.911 where: short stacking energy: -245.477 Base-Backbone interact. energy: 0.096 local terms energy: -260.603107 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -805.974660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.974660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.974660 (E_RNA) where: Base-Base interactions energy: -555.242 where: short stacking energy: -245.874 Base-Backbone interact. energy: -1.608 local terms energy: -249.124303 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -796.898074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.898074 (E_RNA) where: Base-Base interactions energy: -546.781 where: short stacking energy: -233.461 Base-Backbone interact. energy: -2.558 local terms energy: -247.559839 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -70.547 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -691.364084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.364084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.364084 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -183.654 Base-Backbone interact. energy: -0.274 local terms energy: -218.018119 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -644.462754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.462754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.462754 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.682 local terms energy: -206.123281 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -642.232808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.232808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.232808 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -192.888 Base-Backbone interact. energy: -0.309 local terms energy: -214.391971 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -60.707 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: 475 Temperature: 1.200000 Total energy: -574.563490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563490 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -178.432 Base-Backbone interact. energy: 0.997 local terms energy: -194.234254 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -505.060686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.060686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060686 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.820 local terms energy: -189.307627 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -376.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.569613 (E_RNA) where: Base-Base interactions energy: -228.353 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.830 local terms energy: -146.385665 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -453.147781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.147781 (E_RNA) where: Base-Base interactions energy: -287.403 where: short stacking energy: -125.998 Base-Backbone interact. energy: 2.869 local terms energy: -168.613448 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -821.687485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.687485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687485 (E_RNA) where: Base-Base interactions energy: -569.226 where: short stacking energy: -265.884 Base-Backbone interact. energy: -0.113 local terms energy: -252.348943 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -80.422 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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -796.535315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.535315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.535315 (E_RNA) where: Base-Base interactions energy: -545.386 where: short stacking energy: -240.090 Base-Backbone interact. energy: -0.105 local terms energy: -251.044352 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -785.510035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.510035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.510035 (E_RNA) where: Base-Base interactions energy: -537.985 where: short stacking energy: -230.363 Base-Backbone interact. energy: -1.224 local terms energy: -246.301237 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -71.244 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: 476 Temperature: 1.050000 Total energy: -692.578363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.578363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.578363 (E_RNA) where: Base-Base interactions energy: -493.560 where: short stacking energy: -195.897 Base-Backbone interact. energy: 0.527 local terms energy: -199.545416 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -675.578362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.578362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.578362 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.949 local terms energy: -228.086814 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -64.223 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -636.182640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.182640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.182640 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -182.930 Base-Backbone interact. energy: -1.237 local terms energy: -214.174210 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -56.293 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -562.336064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336064 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.243 local terms energy: -192.811280 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -28.010 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -505.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445357 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -150.823 Base-Backbone interact. energy: -1.202 local terms energy: -179.815431 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -29.867 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -427.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.729922 (E_RNA) where: Base-Base interactions energy: -286.239 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.818 local terms energy: -140.673392 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -382.436147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.436147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436147 (E_RNA) where: Base-Base interactions energy: -240.116 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.290 local terms energy: -142.029885 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -839.433735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.433735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.433735 (E_RNA) where: Base-Base interactions energy: -577.915 where: short stacking energy: -255.455 Base-Backbone interact. energy: -0.657 local terms energy: -260.862050 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -802.120770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.120770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.120770 (E_RNA) where: Base-Base interactions energy: -547.321 where: short stacking energy: -255.933 Base-Backbone interact. energy: -0.957 local terms energy: -253.842477 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -791.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.086515 (E_RNA) where: Base-Base interactions energy: -547.774 where: short stacking energy: -221.973 Base-Backbone interact. energy: -1.398 local terms energy: -241.914337 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -69.264 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -670.082534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.082534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.082534 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -207.885 Base-Backbone interact. energy: -0.437 local terms energy: -231.026419 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -681.119892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.119892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.119892 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -184.486 Base-Backbone interact. energy: -2.211 local terms energy: -207.948730 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.223 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -661.773112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.773112 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -196.834 Base-Backbone interact. energy: -0.539 local terms energy: -218.990107 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -50.598 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -550.840802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.840802 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -154.723 Base-Backbone interact. energy: 0.548 local terms energy: -185.227498 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -507.440678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.440678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.440678 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.696 local terms energy: -164.386972 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -39.208 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: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -459.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.048916 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.426 local terms energy: -165.487410 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -386.298268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298268 (E_RNA) where: Base-Base interactions energy: -240.512 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.772 local terms energy: -146.558107 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -819.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.348112 (E_RNA) where: Base-Base interactions energy: -564.231 where: short stacking energy: -255.773 Base-Backbone interact. energy: -1.444 local terms energy: -253.672281 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -814.852263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.852263 (E_RNA) where: Base-Base interactions energy: -569.300 where: short stacking energy: -260.819 Base-Backbone interact. energy: 2.201 local terms energy: -247.752736 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -778.059291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.059291 (E_RNA) where: Base-Base interactions energy: -542.655 where: short stacking energy: -231.778 Base-Backbone interact. energy: -1.251 local terms energy: -234.152637 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -688.721677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.721677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.721677 (E_RNA) where: Base-Base interactions energy: -477.533 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.427 local terms energy: -210.761109 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -693.641807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.641807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.641807 (E_RNA) where: Base-Base interactions energy: -468.322 where: short stacking energy: -183.705 Base-Backbone interact. energy: -0.898 local terms energy: -224.422000 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -639.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.952193 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -186.400 Base-Backbone interact. energy: 5.313 local terms energy: -196.684986 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -538.510582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510582 (E_RNA) where: Base-Base interactions energy: -344.840 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.294 local terms energy: -193.376390 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -492.411149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.411149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.411149 (E_RNA) where: Base-Base interactions energy: -327.240 where: short stacking energy: -132.574 Base-Backbone interact. energy: 0.035 local terms energy: -165.205434 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -450.289658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.289658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.289658 (E_RNA) where: Base-Base interactions energy: -295.107 where: short stacking energy: -131.944 Base-Backbone interact. energy: 0.315 local terms energy: -155.497585 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -383.607535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607535 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.794 local terms energy: -153.694430 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -817.977138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.977138 (E_RNA) where: Base-Base interactions energy: -545.032 where: short stacking energy: -248.388 Base-Backbone interact. energy: -0.721 local terms energy: -272.223698 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -797.443878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.443878 (E_RNA) where: Base-Base interactions energy: -539.162 where: short stacking energy: -224.358 Base-Backbone interact. energy: -1.397 local terms energy: -256.885091 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -63.791 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -808.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.951562 (E_RNA) where: Base-Base interactions energy: -556.421 where: short stacking energy: -239.157 Base-Backbone interact. energy: -2.136 local terms energy: -250.395100 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -703.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.320284 (E_RNA) where: Base-Base interactions energy: -498.753 where: short stacking energy: -207.522 Base-Backbone interact. energy: 0.389 local terms energy: -204.955867 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -28.263 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -670.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.400014 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -203.970 Base-Backbone interact. energy: 0.017 local terms energy: -227.397810 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -34.752 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -654.448699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.448699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.448699 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -196.285 Base-Backbone interact. energy: -0.273 local terms energy: -206.794621 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -543.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187556 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -157.215 Base-Backbone interact. energy: -1.033 local terms energy: -182.474653 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -38.791 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -480.254642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254642 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -137.109 Base-Backbone interact. energy: 3.187 local terms energy: -147.240915 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -437.163553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.163553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.163553 (E_RNA) where: Base-Base interactions energy: -282.636 where: short stacking energy: -125.801 Base-Backbone interact. energy: -1.762 local terms energy: -152.765503 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -15.503 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -369.630072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.630072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630072 (E_RNA) where: Base-Base interactions energy: -227.091 where: short stacking energy: -112.688 Base-Backbone interact. energy: 2.729 local terms energy: -145.268669 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -826.595612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.595612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.595612 (E_RNA) where: Base-Base interactions energy: -569.777 where: short stacking energy: -242.661 Base-Backbone interact. energy: -0.812 local terms energy: -256.006128 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -67.397 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -805.495637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.495637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.495637 (E_RNA) where: Base-Base interactions energy: -556.705 where: short stacking energy: -249.490 Base-Backbone interact. energy: -0.142 local terms energy: -248.647818 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -70.210 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -788.987804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.987804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.987804 (E_RNA) where: Base-Base interactions energy: -538.091 where: short stacking energy: -238.573 Base-Backbone interact. energy: -1.064 local terms energy: -249.833188 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -70.296 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -696.304064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.304064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.304064 (E_RNA) where: Base-Base interactions energy: -487.298 where: short stacking energy: -191.360 Base-Backbone interact. energy: -2.026 local terms energy: -206.980508 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -660.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.019027 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -189.738 Base-Backbone interact. energy: -1.906 local terms energy: -200.763918 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -633.985040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.985040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.985040 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -187.547 Base-Backbone interact. energy: -1.875 local terms energy: -196.216326 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -493.899479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899479 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -148.508 Base-Backbone interact. energy: 4.142 local terms energy: -166.465508 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -33.127 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -520.513047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513047 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.873 local terms energy: -189.655471 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -34.166 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -370.940639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.940639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.940639 (E_RNA) where: Base-Base interactions energy: -204.573 where: short stacking energy: -111.518 Base-Backbone interact. energy: 0.495 local terms energy: -166.862587 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -423.112636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.112636 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -113.910 Base-Backbone interact. energy: -1.995 local terms energy: -153.800692 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -824.119322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.119322 (E_RNA) where: Base-Base interactions energy: -579.608 where: short stacking energy: -228.120 Base-Backbone interact. energy: -1.939 local terms energy: -242.571977 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -40.510 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -815.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.657781 (E_RNA) where: Base-Base interactions energy: -559.404 where: short stacking energy: -244.864 Base-Backbone interact. energy: -0.283 local terms energy: -255.971430 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -778.427121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.427121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.427121 (E_RNA) where: Base-Base interactions energy: -538.632 where: short stacking energy: -249.364 Base-Backbone interact. energy: -1.272 local terms energy: -238.522475 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -73.015 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -687.068824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.068824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.068824 (E_RNA) where: Base-Base interactions energy: -477.292 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.153 local terms energy: -209.623830 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -658.636687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.636687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.636687 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -201.769 Base-Backbone interact. energy: 1.269 local terms energy: -220.414279 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -625.038295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.038295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.038295 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.448 local terms energy: -211.913367 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -51.037 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: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -509.490498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.490498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.490498 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -153.953 Base-Backbone interact. energy: -1.868 local terms energy: -165.469159 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -568.842901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842901 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -157.659 Base-Backbone interact. energy: -1.055 local terms energy: -202.577941 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -327.583614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583614 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -113.886 Base-Backbone interact. energy: 0.564 local terms energy: -133.025455 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -376.554333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554333 (E_RNA) where: Base-Base interactions energy: -233.417 where: short stacking energy: -94.703 Base-Backbone interact. energy: -1.014 local terms energy: -142.124101 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -11.003 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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -817.034240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.034240 (E_RNA) where: Base-Base interactions energy: -565.991 where: short stacking energy: -254.564 Base-Backbone interact. energy: 0.090 local terms energy: -251.132590 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -800.162471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.162471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.162471 (E_RNA) where: Base-Base interactions energy: -569.327 where: short stacking energy: -240.525 Base-Backbone interact. energy: -1.201 local terms energy: -229.634798 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -34.659 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -789.663766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.663766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.663766 (E_RNA) where: Base-Base interactions energy: -536.151 where: short stacking energy: -239.510 Base-Backbone interact. energy: -0.310 local terms energy: -253.202330 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -70.843 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -689.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.325951 (E_RNA) where: Base-Base interactions energy: -483.485 where: short stacking energy: -199.839 Base-Backbone interact. energy: -2.939 local terms energy: -202.901455 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -639.903458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.903458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.903458 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -182.028 Base-Backbone interact. energy: -0.486 local terms energy: -211.511050 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -56.391 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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -641.646354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.646354 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.357 local terms energy: -215.231252 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -584.703840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703840 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.899 local terms energy: -207.194578 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -493.090544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090544 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -150.831 Base-Backbone interact. energy: 1.908 local terms energy: -177.862594 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -32.575 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -364.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.598462 (E_RNA) where: Base-Base interactions energy: -228.386 where: short stacking energy: -110.340 Base-Backbone interact. energy: 3.668 local terms energy: -139.880385 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -283.093325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.093325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.093325 (E_RNA) where: Base-Base interactions energy: -146.332 where: short stacking energy: -83.816 Base-Backbone interact. energy: 1.188 local terms energy: -137.949504 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -834.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.228674 (E_RNA) where: Base-Base interactions energy: -584.226 where: short stacking energy: -244.931 Base-Backbone interact. energy: -0.648 local terms energy: -249.354768 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -806.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.736534 (E_RNA) where: Base-Base interactions energy: -554.684 where: short stacking energy: -235.726 Base-Backbone interact. energy: 0.693 local terms energy: -252.746169 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -64.498 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: 483 Temperature: 1.000000 Total energy: -792.647376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.647376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.647376 (E_RNA) where: Base-Base interactions energy: -542.885 where: short stacking energy: -264.885 Base-Backbone interact. energy: -0.566 local terms energy: -249.196042 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -76.344 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: 483 Temperature: 1.050000 Total energy: -676.789699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.789699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.789699 (E_RNA) where: Base-Base interactions energy: -469.634 where: short stacking energy: -218.544 Base-Backbone interact. energy: -0.594 local terms energy: -206.561015 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -54.935 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -674.356507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.356507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.356507 (E_RNA) where: Base-Base interactions energy: -476.214 where: short stacking energy: -187.940 Base-Backbone interact. energy: 1.392 local terms energy: -199.535194 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -39.341 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -621.969436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.969436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.969436 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -196.134 Base-Backbone interact. energy: -0.069 local terms energy: -204.101221 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -51.487 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: 483 Temperature: 1.200000 Total energy: -597.475686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475686 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.793 local terms energy: -184.730824 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -503.890797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890797 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -155.236 Base-Backbone interact. energy: 0.641 local terms energy: -186.928540 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -442.762212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.762212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762212 (E_RNA) where: Base-Base interactions energy: -284.541 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.173 local terms energy: -158.048181 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -269.270013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.270013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.270013 (E_RNA) where: Base-Base interactions energy: -134.098 where: short stacking energy: -69.318 Base-Backbone interact. energy: -0.800 local terms energy: -134.371898 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -819.291764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.291764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.291764 (E_RNA) where: Base-Base interactions energy: -576.497 where: short stacking energy: -248.289 Base-Backbone interact. energy: -0.142 local terms energy: -242.652807 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -68.407 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -817.962825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.962825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.962825 (E_RNA) where: Base-Base interactions energy: -564.091 where: short stacking energy: -236.594 Base-Backbone interact. energy: -0.781 local terms energy: -253.090593 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -784.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.224042 (E_RNA) where: Base-Base interactions energy: -543.947 where: short stacking energy: -238.451 Base-Backbone interact. energy: -0.768 local terms energy: -239.508938 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -685.166183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.166183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.166183 (E_RNA) where: Base-Base interactions energy: -463.699 where: short stacking energy: -199.297 Base-Backbone interact. energy: 0.368 local terms energy: -221.834765 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -679.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.808182 (E_RNA) where: Base-Base interactions energy: -471.774 where: short stacking energy: -198.160 Base-Backbone interact. energy: -2.699 local terms energy: -205.335498 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -621.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.508429 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.267 local terms energy: -206.714509 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -597.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054384 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.660 local terms energy: -214.160114 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -487.750895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.750895 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -155.823 Base-Backbone interact. energy: -1.389 local terms energy: -178.329267 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -32.976 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -302.926883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.926883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.926883 (E_RNA) where: Base-Base interactions energy: -161.587 where: short stacking energy: -96.567 Base-Backbone interact. energy: 0.116 local terms energy: -141.455413 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -6.861 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -391.453066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.453066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453066 (E_RNA) where: Base-Base interactions energy: -210.685 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.871 local terms energy: -179.897230 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -819.502844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.502844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.502844 (E_RNA) where: Base-Base interactions energy: -558.590 where: short stacking energy: -233.877 Base-Backbone interact. energy: -1.015 local terms energy: -259.898298 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -804.581998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.581998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.581998 (E_RNA) where: Base-Base interactions energy: -564.219 where: short stacking energy: -237.215 Base-Backbone interact. energy: -2.636 local terms energy: -237.726473 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -67.727 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -776.094341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.094341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.094341 (E_RNA) where: Base-Base interactions energy: -530.566 where: short stacking energy: -227.166 Base-Backbone interact. energy: -1.355 local terms energy: -244.172842 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -706.966930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.966930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.966930 (E_RNA) where: Base-Base interactions energy: -507.293 where: short stacking energy: -205.083 Base-Backbone interact. energy: -0.354 local terms energy: -199.320477 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -42.421 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: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -667.942173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.942173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942173 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -205.587 Base-Backbone interact. energy: -0.592 local terms energy: -227.756419 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -621.982428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.982428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.982428 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -169.235 Base-Backbone interact. energy: -1.142 local terms energy: -207.790075 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -46.065 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: 485 Temperature: 1.200000 Total energy: -581.748237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748237 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -167.263 Base-Backbone interact. energy: 1.049 local terms energy: -191.544724 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -38.114 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -507.774937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774937 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -152.992 Base-Backbone interact. energy: 4.596 local terms energy: -179.087438 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -301.032127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.032127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.032127 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.845 local terms energy: -156.036301 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -327.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162558 (E_RNA) where: Base-Base interactions energy: -206.773 where: short stacking energy: -95.015 Base-Backbone interact. energy: 0.784 local terms energy: -121.173708 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -816.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.771268 (E_RNA) where: Base-Base interactions energy: -567.070 where: short stacking energy: -232.630 Base-Backbone interact. energy: -0.362 local terms energy: -249.338962 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -69.206 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -813.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.675438 (E_RNA) where: Base-Base interactions energy: -566.226 where: short stacking energy: -245.212 Base-Backbone interact. energy: -1.678 local terms energy: -245.771715 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -69.772 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -779.823459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.823459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.823459 (E_RNA) where: Base-Base interactions energy: -535.449 where: short stacking energy: -239.889 Base-Backbone interact. energy: 0.237 local terms energy: -244.611250 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -720.616876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.616876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.616876 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -197.786 Base-Backbone interact. energy: -3.025 local terms energy: -228.070704 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -652.576644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.576644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.576644 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -188.628 Base-Backbone interact. energy: -1.751 local terms energy: -224.983498 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -57.710 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -617.552015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.552015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.552015 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -185.367 Base-Backbone interact. energy: 2.789 local terms energy: -193.921713 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -607.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892581 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.262 local terms energy: -188.028792 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -494.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.278167 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.545 local terms energy: -184.764156 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -340.444915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.444915 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.211 local terms energy: -154.712251 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -288.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.452432 (E_RNA) where: Base-Base interactions energy: -167.586 where: short stacking energy: -93.262 Base-Backbone interact. energy: 1.033 local terms energy: -121.899657 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -6.221 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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -827.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.274808 (E_RNA) where: Base-Base interactions energy: -560.460 where: short stacking energy: -259.721 Base-Backbone interact. energy: -0.156 local terms energy: -266.658224 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -816.205649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.205649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.205649 (E_RNA) where: Base-Base interactions energy: -576.619 where: short stacking energy: -232.674 Base-Backbone interact. energy: -0.385 local terms energy: -239.201870 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -797.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.334196 (E_RNA) where: Base-Base interactions energy: -545.299 where: short stacking energy: -252.370 Base-Backbone interact. energy: -1.573 local terms energy: -250.462444 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -75.650 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -693.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.537303 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -196.526 Base-Backbone interact. energy: -0.584 local terms energy: -214.688249 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -645.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.811608 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -202.826 Base-Backbone interact. energy: -0.981 local terms energy: -196.278279 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -625.126009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.126009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.126009 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -201.024 Base-Backbone interact. energy: -0.422 local terms energy: -208.021051 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -638.396361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.396361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.396361 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -199.310 Base-Backbone interact. energy: 1.950 local terms energy: -214.841580 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -524.505644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505644 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -158.883 Base-Backbone interact. energy: 0.427 local terms energy: -188.263214 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -314.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.083415 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.290 local terms energy: -156.994326 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -16.879 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -327.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.478729 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -91.924 Base-Backbone interact. energy: 0.581 local terms energy: -125.548229 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -3.835 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -823.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.674535 (E_RNA) where: Base-Base interactions energy: -568.270 where: short stacking energy: -262.960 Base-Backbone interact. energy: -0.662 local terms energy: -254.742240 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -75.028 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -787.550408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.550408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.550408 (E_RNA) where: Base-Base interactions energy: -550.173 where: short stacking energy: -221.338 Base-Backbone interact. energy: -2.257 local terms energy: -235.120455 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -804.862527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.862527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862527 (E_RNA) where: Base-Base interactions energy: -552.946 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.176 local terms energy: -251.740951 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -69.654 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -686.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.206282 (E_RNA) where: Base-Base interactions energy: -483.311 where: short stacking energy: -182.275 Base-Backbone interact. energy: -0.631 local terms energy: -202.264039 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -38.595 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -649.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.926592 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -197.922 Base-Backbone interact. energy: -0.451 local terms energy: -212.705335 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -33.642 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: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -619.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070968 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -166.509 Base-Backbone interact. energy: -1.545 local terms energy: -203.821335 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -598.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710986 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -175.206 Base-Backbone interact. energy: 0.060 local terms energy: -201.378543 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -495.107020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107020 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -129.978 Base-Backbone interact. energy: 0.680 local terms energy: -182.821389 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -29.415 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -385.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.852527 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -115.022 Base-Backbone interact. energy: -1.495 local terms energy: -142.994490 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -332.133254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.133254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133254 (E_RNA) where: Base-Base interactions energy: -169.699 where: short stacking energy: -97.136 Base-Backbone interact. energy: -1.715 local terms energy: -160.720079 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -17.536 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: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -832.980620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.980620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.980620 (E_RNA) where: Base-Base interactions energy: -569.548 where: short stacking energy: -267.089 Base-Backbone interact. energy: 0.491 local terms energy: -263.923496 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -816.989235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.989235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.989235 (E_RNA) where: Base-Base interactions energy: -575.333 where: short stacking energy: -260.054 Base-Backbone interact. energy: 0.633 local terms energy: -242.289681 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -69.700 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -773.198225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.198225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.198225 (E_RNA) where: Base-Base interactions energy: -540.665 where: short stacking energy: -241.800 Base-Backbone interact. energy: -0.718 local terms energy: -231.815043 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -687.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.543093 (E_RNA) where: Base-Base interactions energy: -486.735 where: short stacking energy: -192.715 Base-Backbone interact. energy: -1.063 local terms energy: -199.744552 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -42.194 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -643.750819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.750819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.750819 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -196.167 Base-Backbone interact. energy: -2.349 local terms energy: -211.189253 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -57.937 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -612.707604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.707604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.707604 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -192.148 Base-Backbone interact. energy: -0.738 local terms energy: -194.910269 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -624.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.433584 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.557 local terms energy: -202.471347 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -35.529 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -511.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335411 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -151.209 Base-Backbone interact. energy: 0.839 local terms energy: -173.937625 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -391.881322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881322 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -104.068 Base-Backbone interact. energy: 2.173 local terms energy: -143.745553 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -14.016 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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -296.863914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.863914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.863914 (E_RNA) where: Base-Base interactions energy: -138.329 where: short stacking energy: -83.900 Base-Backbone interact. energy: 0.249 local terms energy: -158.783164 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -812.516310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.516310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.516310 (E_RNA) where: Base-Base interactions energy: -562.642 where: short stacking energy: -227.968 Base-Backbone interact. energy: -0.402 local terms energy: -249.472761 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -805.728282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.728282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.728282 (E_RNA) where: Base-Base interactions energy: -550.591 where: short stacking energy: -254.811 Base-Backbone interact. energy: -0.628 local terms energy: -254.509180 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -74.916 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -792.907595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.907595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.907595 (E_RNA) where: Base-Base interactions energy: -548.261 where: short stacking energy: -247.682 Base-Backbone interact. energy: -0.117 local terms energy: -244.529906 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -73.436 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: 490 Temperature: 1.050000 Total energy: -704.809390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.809390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.809390 (E_RNA) where: Base-Base interactions energy: -491.491 where: short stacking energy: -186.836 Base-Backbone interact. energy: 0.289 local terms energy: -213.607976 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -34.005 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -633.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.800892 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -184.412 Base-Backbone interact. energy: 0.356 local terms energy: -224.252214 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -31.576 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -611.451455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451455 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.253 local terms energy: -186.888111 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -632.458979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.458979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458979 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.534 local terms energy: -210.414949 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.310 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -512.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.147142 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -145.826 Base-Backbone interact. energy: -2.032 local terms energy: -174.324770 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -34.549 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -391.078369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.078369 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -94.696 Base-Backbone interact. energy: 0.116 local terms energy: -161.438699 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -295.320743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.320743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.320743 (E_RNA) where: Base-Base interactions energy: -156.176 where: short stacking energy: -95.628 Base-Backbone interact. energy: -2.520 local terms energy: -136.625518 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -820.830207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.830207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.830207 (E_RNA) where: Base-Base interactions energy: -564.996 where: short stacking energy: -238.361 Base-Backbone interact. energy: -0.325 local terms energy: -255.508771 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -71.706 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -812.480737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.480737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.480737 (E_RNA) where: Base-Base interactions energy: -557.163 where: short stacking energy: -255.384 Base-Backbone interact. energy: -0.447 local terms energy: -254.870550 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -76.936 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -786.328550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.328550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.328550 (E_RNA) where: Base-Base interactions energy: -544.938 where: short stacking energy: -235.264 Base-Backbone interact. energy: -0.715 local terms energy: -240.675844 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -707.991223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.991223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.991223 (E_RNA) where: Base-Base interactions energy: -484.290 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.480 local terms energy: -223.220832 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -32.473 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -625.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.378923 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -185.623 Base-Backbone interact. energy: -0.734 local terms energy: -207.412001 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -52.782 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: 491 Temperature: 1.150000 Total energy: -646.749059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.749059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.749059 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -175.436 Base-Backbone interact. energy: -1.228 local terms energy: -214.769443 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -607.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.224497 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.524 local terms energy: -196.505841 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -495.524269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.524269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524269 (E_RNA) where: Base-Base interactions energy: -314.760 where: short stacking energy: -141.071 Base-Backbone interact. energy: -1.030 local terms energy: -179.733608 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -378.325076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.325076 (E_RNA) where: Base-Base interactions energy: -223.340 where: short stacking energy: -93.951 Base-Backbone interact. energy: 0.000 local terms energy: -154.985122 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -286.951155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.951155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.951155 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -75.554 Base-Backbone interact. energy: -1.299 local terms energy: -157.048283 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -35.263 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -824.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.345260 (E_RNA) where: Base-Base interactions energy: -557.555 where: short stacking energy: -257.295 Base-Backbone interact. energy: -0.681 local terms energy: -266.109381 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -81.366 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: 492 Temperature: 0.950000 Total energy: -820.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.807786 (E_RNA) where: Base-Base interactions energy: -583.826 where: short stacking energy: -250.533 Base-Backbone interact. energy: -1.674 local terms energy: -235.307817 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -67.792 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -809.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.325707 (E_RNA) where: Base-Base interactions energy: -560.462 where: short stacking energy: -252.493 Base-Backbone interact. energy: -1.167 local terms energy: -247.696892 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -710.219803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.219803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219803 (E_RNA) where: Base-Base interactions energy: -499.618 where: short stacking energy: -194.339 Base-Backbone interact. energy: -1.354 local terms energy: -209.247902 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -27.321 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -637.455141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.455141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.455141 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -191.759 Base-Backbone interact. energy: -1.148 local terms energy: -212.548185 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -29.717 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -653.658473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.658473 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -191.095 Base-Backbone interact. energy: -0.809 local terms energy: -222.209534 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -606.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949660 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -183.655 Base-Backbone interact. energy: 1.152 local terms energy: -191.783618 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -532.654993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654993 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.342 local terms energy: -175.958693 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -33.293 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -294.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.086397 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.108 local terms energy: -148.150900 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -379.551084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.551084 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.439 local terms energy: -155.414582 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -829.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.301442 (E_RNA) where: Base-Base interactions energy: -563.023 where: short stacking energy: -247.562 Base-Backbone interact. energy: -0.595 local terms energy: -265.683704 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -828.862282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.862282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.862282 (E_RNA) where: Base-Base interactions energy: -593.138 where: short stacking energy: -248.148 Base-Backbone interact. energy: -2.090 local terms energy: -233.634523 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -786.353220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.353220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.353220 (E_RNA) where: Base-Base interactions energy: -549.806 where: short stacking energy: -246.493 Base-Backbone interact. energy: -1.708 local terms energy: -234.839014 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -727.755123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.755123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.755123 (E_RNA) where: Base-Base interactions energy: -509.762 where: short stacking energy: -200.517 Base-Backbone interact. energy: -1.066 local terms energy: -216.927494 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -42.261 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -631.673238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.673238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.673238 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -194.371 Base-Backbone interact. energy: -1.916 local terms energy: -211.543256 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -635.084358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.084358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.084358 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -194.141 Base-Backbone interact. energy: -0.164 local terms energy: -199.835434 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -636.410551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.410551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.410551 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -180.631 Base-Backbone interact. energy: -0.737 local terms energy: -206.774757 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -547.581081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581081 (E_RNA) where: Base-Base interactions energy: -350.181 where: short stacking energy: -158.856 Base-Backbone interact. energy: 0.971 local terms energy: -198.371103 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -307.492300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.492300 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -95.234 Base-Backbone interact. energy: -1.152 local terms energy: -132.193055 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -2.219 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: 493 Temperature: 1.350000 Total energy: -359.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.209369 (E_RNA) where: Base-Base interactions energy: -229.281 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.784 local terms energy: -129.144865 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -832.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.773737 (E_RNA) where: Base-Base interactions energy: -568.473 where: short stacking energy: -265.679 Base-Backbone interact. energy: -1.594 local terms energy: -262.707117 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -80.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -800.099983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.099983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.099983 (E_RNA) where: Base-Base interactions energy: -558.486 where: short stacking energy: -228.661 Base-Backbone interact. energy: 1.030 local terms energy: -242.644070 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -64.059 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -789.430821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.430821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.430821 (E_RNA) where: Base-Base interactions energy: -531.330 where: short stacking energy: -243.743 Base-Backbone interact. energy: -0.032 local terms energy: -258.068262 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -66.544 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -704.757284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.757284 (E_RNA) where: Base-Base interactions energy: -494.528 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.639 local terms energy: -209.590755 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -51.904 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: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -669.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.566426 (E_RNA) where: Base-Base interactions energy: -460.637 where: short stacking energy: -213.759 Base-Backbone interact. energy: 2.772 local terms energy: -211.701614 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -636.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.225021 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -194.478 Base-Backbone interact. energy: 2.975 local terms energy: -197.125757 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -44.002 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: 494 Temperature: 1.200000 Total energy: -614.237372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.237372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237372 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.812 local terms energy: -199.114563 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -54.130 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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -537.568229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.568229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568229 (E_RNA) where: Base-Base interactions energy: -348.931 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.211 local terms energy: -188.426239 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -368.032313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.032313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.032313 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -98.714 Base-Backbone interact. energy: -1.084 local terms energy: -142.745816 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -302.283417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.283417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.283417 (E_RNA) where: Base-Base interactions energy: -185.490 where: short stacking energy: -109.688 Base-Backbone interact. energy: 2.813 local terms energy: -119.605815 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -833.857662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.857662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.857662 (E_RNA) where: Base-Base interactions energy: -575.944 where: short stacking energy: -269.861 Base-Backbone interact. energy: -0.749 local terms energy: -257.164974 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -806.154196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.154196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.154196 (E_RNA) where: Base-Base interactions energy: -562.011 where: short stacking energy: -225.397 Base-Backbone interact. energy: -2.875 local terms energy: -241.268479 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -64.105 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -796.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.780654 (E_RNA) where: Base-Base interactions energy: -537.341 where: short stacking energy: -247.412 Base-Backbone interact. energy: -0.095 local terms energy: -259.344756 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -70.406 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: 495 Temperature: 1.050000 Total energy: -681.564287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.564287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.564287 (E_RNA) where: Base-Base interactions energy: -470.185 where: short stacking energy: -191.657 Base-Backbone interact. energy: -2.488 local terms energy: -208.891188 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -655.991419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.991419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.991419 (E_RNA) where: Base-Base interactions energy: -453.634 where: short stacking energy: -188.173 Base-Backbone interact. energy: -0.974 local terms energy: -201.383763 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -49.562 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -646.591014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.591014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.591014 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -184.240 Base-Backbone interact. energy: 0.085 local terms energy: -183.668421 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.661 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -613.436245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436245 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.517 local terms energy: -217.393968 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -489.260285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260285 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.389 local terms energy: -159.175944 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -300.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.984590 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -93.238 Base-Backbone interact. energy: -1.157 local terms energy: -155.610784 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -289.931120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.931120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.931120 (E_RNA) where: Base-Base interactions energy: -149.923 where: short stacking energy: -92.528 Base-Backbone interact. energy: 0.579 local terms energy: -140.587297 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -816.108916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.108916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.108916 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -234.936 Base-Backbone interact. energy: -2.331 local terms energy: -248.021948 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -826.661778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.661778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.661778 (E_RNA) where: Base-Base interactions energy: -557.837 where: short stacking energy: -257.725 Base-Backbone interact. energy: 0.137 local terms energy: -268.961774 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -79.126 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -788.406951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.406951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.406951 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -242.576 Base-Backbone interact. energy: -0.929 local terms energy: -248.182940 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -691.280660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.280660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.280660 (E_RNA) where: Base-Base interactions energy: -488.307 where: short stacking energy: -181.248 Base-Backbone interact. energy: -1.076 local terms energy: -201.897015 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -665.028188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.028188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.028188 (E_RNA) where: Base-Base interactions energy: -463.689 where: short stacking energy: -201.716 Base-Backbone interact. energy: -1.308 local terms energy: -200.031338 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -62.949 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -654.678955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.678955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.678955 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -194.111 Base-Backbone interact. energy: -0.877 local terms energy: -225.522094 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -56.309 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: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -522.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036618 (E_RNA) where: Base-Base interactions energy: -329.614 where: short stacking energy: -154.213 Base-Backbone interact. energy: 0.546 local terms energy: -192.968472 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -36.105 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: 496 Temperature: 1.250000 Total energy: -592.445836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445836 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.589 local terms energy: -188.907699 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -35.649 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -311.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.438604 (E_RNA) where: Base-Base interactions energy: -173.789 where: short stacking energy: -103.664 Base-Backbone interact. energy: 1.865 local terms energy: -139.514803 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -296.636288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636288 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.222 local terms energy: -135.207943 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -842.778849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.778849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.778849 (E_RNA) where: Base-Base interactions energy: -592.985 where: short stacking energy: -239.468 Base-Backbone interact. energy: -1.571 local terms energy: -248.222857 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -804.564907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.564907 (E_RNA) where: Base-Base interactions energy: -547.740 where: short stacking energy: -251.203 Base-Backbone interact. energy: -1.977 local terms energy: -254.848392 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -799.143394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.143394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.143394 (E_RNA) where: Base-Base interactions energy: -553.425 where: short stacking energy: -248.614 Base-Backbone interact. energy: -0.326 local terms energy: -245.392521 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -691.734979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.734979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.734979 (E_RNA) where: Base-Base interactions energy: -464.999 where: short stacking energy: -193.602 Base-Backbone interact. energy: -1.717 local terms energy: -225.018305 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -62.018 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -683.263210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.263210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.263210 (E_RNA) where: Base-Base interactions energy: -469.907 where: short stacking energy: -201.784 Base-Backbone interact. energy: -1.217 local terms energy: -212.139207 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -49.541 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -642.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.827097 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -202.574 Base-Backbone interact. energy: 1.916 local terms energy: -212.069971 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -54.574 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -529.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540995 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.364 local terms energy: -170.943883 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -42.375 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: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -597.365002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365002 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -175.899 Base-Backbone interact. energy: 0.758 local terms energy: -186.405623 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -47.616 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -321.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912014 (E_RNA) where: Base-Base interactions energy: -174.518 where: short stacking energy: -95.966 Base-Backbone interact. energy: 1.158 local terms energy: -148.552148 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -357.173848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173848 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -111.445 Base-Backbone interact. energy: 0.035 local terms energy: -148.023448 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -829.165224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.165224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.165224 (E_RNA) where: Base-Base interactions energy: -595.197 where: short stacking energy: -246.719 Base-Backbone interact. energy: -1.228 local terms energy: -232.740939 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -817.602928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.602928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.602928 (E_RNA) where: Base-Base interactions energy: -563.793 where: short stacking energy: -252.678 Base-Backbone interact. energy: -1.128 local terms energy: -252.681890 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -771.381146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.381146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.381146 (E_RNA) where: Base-Base interactions energy: -525.015 where: short stacking energy: -238.095 Base-Backbone interact. energy: -1.939 local terms energy: -244.427663 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -693.917197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.917197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917197 (E_RNA) where: Base-Base interactions energy: -466.987 where: short stacking energy: -209.058 Base-Backbone interact. energy: 1.906 local terms energy: -228.836584 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -28.427 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -695.321094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.321094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.321094 (E_RNA) where: Base-Base interactions energy: -480.024 where: short stacking energy: -188.041 Base-Backbone interact. energy: 1.684 local terms energy: -216.981023 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -611.385200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.385200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385200 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -191.604 Base-Backbone interact. energy: -0.066 local terms energy: -199.796497 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -51.848 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -600.318731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318731 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -167.010 Base-Backbone interact. energy: 0.524 local terms energy: -190.690648 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -503.412335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.412335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.412335 (E_RNA) where: Base-Base interactions energy: -324.081 where: short stacking energy: -137.545 Base-Backbone interact. energy: 0.565 local terms energy: -179.896253 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -30.763 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -381.990372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.990372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990372 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.415 local terms energy: -144.281041 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -315.800236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800236 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.347 local terms energy: -149.497421 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -824.881364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.881364 (E_RNA) where: Base-Base interactions energy: -591.615 where: short stacking energy: -237.407 Base-Backbone interact. energy: -1.063 local terms energy: -232.203801 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -67.657 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: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -788.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.775417 (E_RNA) where: Base-Base interactions energy: -540.459 where: short stacking energy: -247.812 Base-Backbone interact. energy: -0.605 local terms energy: -247.711303 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -779.013467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.013467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.013467 (E_RNA) where: Base-Base interactions energy: -536.992 where: short stacking energy: -238.773 Base-Backbone interact. energy: 0.178 local terms energy: -242.199321 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -691.955591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.955591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.955591 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -199.341 Base-Backbone interact. energy: 1.266 local terms energy: -237.989496 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -694.223357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.223357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.223357 (E_RNA) where: Base-Base interactions energy: -470.465 where: short stacking energy: -184.654 Base-Backbone interact. energy: -1.299 local terms energy: -222.459216 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.884 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -645.194307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.194307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.194307 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -188.968 Base-Backbone interact. energy: 0.167 local terms energy: -214.091906 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.876 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -596.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821560 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -166.974 Base-Backbone interact. energy: 2.949 local terms energy: -196.611986 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -487.057885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.057885 (E_RNA) where: Base-Base interactions energy: -287.861 where: short stacking energy: -128.727 Base-Backbone interact. energy: 0.889 local terms energy: -200.086421 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -395.456483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.456483 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -119.173 Base-Backbone interact. energy: 5.045 local terms energy: -150.288722 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -307.136283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.136283 (E_RNA) where: Base-Base interactions energy: -166.482 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.156 local terms energy: -140.498524 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -11.308 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -823.307324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.307324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.307324 (E_RNA) where: Base-Base interactions energy: -591.272 where: short stacking energy: -252.437 Base-Backbone interact. energy: -0.634 local terms energy: -231.401670 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -66.988 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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -804.515338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.515338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.515338 (E_RNA) where: Base-Base interactions energy: -557.675 where: short stacking energy: -257.323 Base-Backbone interact. energy: 1.537 local terms energy: -248.376897 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -773.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.889848 (E_RNA) where: Base-Base interactions energy: -525.375 where: short stacking energy: -230.842 Base-Backbone interact. energy: -0.257 local terms energy: -248.257563 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -670.869136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.869136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.869136 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -197.277 Base-Backbone interact. energy: 2.359 local terms energy: -226.800833 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -686.647575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.647575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.647575 (E_RNA) where: Base-Base interactions energy: -476.836 where: short stacking energy: -191.253 Base-Backbone interact. energy: -3.116 local terms energy: -206.695238 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -42.057 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -628.536899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.536899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.536899 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -188.902 Base-Backbone interact. energy: 1.149 local terms energy: -184.379834 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.612 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -608.256624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256624 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.933 local terms energy: -211.409105 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -48.102 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -493.982476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.982476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.982476 (E_RNA) where: Base-Base interactions energy: -312.612 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.679 local terms energy: -180.692242 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -26.396 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -324.046657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046657 (E_RNA) where: Base-Base interactions energy: -181.398 where: short stacking energy: -100.402 Base-Backbone interact. energy: 5.626 local terms energy: -148.273811 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -303.274425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274425 (E_RNA) where: Base-Base interactions energy: -148.290 where: short stacking energy: -83.354 Base-Backbone interact. energy: -1.733 local terms energy: -153.251999 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -10.407 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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -828.446721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.446721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.446721 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -252.480 Base-Backbone interact. energy: -1.424 local terms energy: -240.638413 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -805.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.892012 (E_RNA) where: Base-Base interactions energy: -546.942 where: short stacking energy: -257.363 Base-Backbone interact. energy: -0.062 local terms energy: -258.888276 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -795.415596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.415596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.415596 (E_RNA) where: Base-Base interactions energy: -538.923 where: short stacking energy: -244.159 Base-Backbone interact. energy: -0.178 local terms energy: -256.314834 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -723.166011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.166011 (E_RNA) where: Base-Base interactions energy: -485.013 where: short stacking energy: -200.863 Base-Backbone interact. energy: -1.640 local terms energy: -236.513113 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -655.504145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.504145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.504145 (E_RNA) where: Base-Base interactions energy: -448.684 where: short stacking energy: -186.725 Base-Backbone interact. energy: -1.771 local terms energy: -205.049375 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -23.380 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -622.513938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.513938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513938 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -190.024 Base-Backbone interact. energy: 1.468 local terms energy: -213.663986 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.070 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: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -622.999100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.999100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999100 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -186.521 Base-Backbone interact. energy: 0.865 local terms energy: -211.553835 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -496.388434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388434 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.546 local terms energy: -187.104612 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -38.664 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -328.929505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.929505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.929505 (E_RNA) where: Base-Base interactions energy: -196.348 where: short stacking energy: -110.019 Base-Backbone interact. energy: -0.259 local terms energy: -132.321823 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -311.189666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.189666 (E_RNA) where: Base-Base interactions energy: -161.935 where: short stacking energy: -80.743 Base-Backbone interact. energy: -1.841 local terms energy: -147.413647 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -6.797 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 53440683 moves confirmed later: 62105018 all moves confirmed: 115545701 percent of confirmed moves: 14.443213 current total energy: -749.225401 recalc. total energy: -749.225401 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 34784421 moves confirmed later: 37903683 all moves confirmed: 72688104 percent of confirmed moves: 9.086013 current total energy: -691.802586 recalc. total energy: -691.802586 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32116132 moves confirmed later: 34157085 all moves confirmed: 66273217 percent of confirmed moves: 8.284152 current total energy: -728.671333 recalc. total energy: -728.671333 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41718417 moves confirmed later: 47043343 all moves confirmed: 88761760 percent of confirmed moves: 11.095220 current total energy: -661.974917 recalc. total energy: -661.974917 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 53824777 moves confirmed later: 62992594 all moves confirmed: 116817371 percent of confirmed moves: 14.602171 current total energy: -580.574457 recalc. total energy: -580.574457 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45870605 moves confirmed later: 52617874 all moves confirmed: 98488479 percent of confirmed moves: 12.311060 current total energy: -515.200616 recalc. total energy: -515.200616 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 48180214 moves confirmed later: 55339514 all moves confirmed: 103519728 percent of confirmed moves: 12.939966 current total energy: -569.928831 recalc. total energy: -569.928831 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49376247 moves confirmed later: 57269546 all moves confirmed: 106645793 percent of confirmed moves: 13.330724 current total energy: -392.012104 recalc. total energy: -392.012104 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 55781041 moves confirmed later: 65355340 all moves confirmed: 121136381 percent of confirmed moves: 15.142048 current total energy: -264.824226 recalc. total energy: -264.824226 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 72471596 moves confirmed later: 87183738 all moves confirmed: 159655334 percent of confirmed moves: 19.956917 current total energy: -186.614371 recalc. total energy: -186.614371 out arg RESULTS//1/Mut_A2058Gfrag-1e23e90a_01 Time of doing 8000000 iterations: 9293.608 seconds