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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/WT_G17frag-cc00a0f7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_G17frag-cc00a0f7/inputs/seq.fa: 1 curr_seq: _CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAGUUCUUAAGGGCGCAUGGUGAAUGCCUUGGCACUAGAAGCCGAAGAAGGACGUAGGAGGCUGCGAUAAGCCUCGGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -308.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613155 (E_RNA) where: Base-Base interactions energy: 3.033 where: short stacking energy: 3.033 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 2 Temperature: 0.900000 Total energy: -452.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431380 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -184.437 Base-Backbone interact. energy: -0.381 local terms energy: -250.382289 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -45.435 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -411.677713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.677713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.677713 (E_RNA) where: Base-Base interactions energy: -170.222 where: short stacking energy: -170.222 Base-Backbone interact. energy: 0.302 local terms energy: -241.758175 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -376.692759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692759 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.307 local terms energy: -215.953367 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -428.819684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.819684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819684 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.130 local terms energy: -221.576911 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -36.760 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -350.038134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.038134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038134 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -142.592 Base-Backbone interact. energy: 0.927 local terms energy: -203.773459 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -32.921 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.041614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.041614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.041614 (E_RNA) where: Base-Base interactions energy: -141.005 where: short stacking energy: -126.749 Base-Backbone interact. energy: 0.376 local terms energy: -173.413309 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -308.605097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605097 (E_RNA) where: Base-Base interactions energy: 2.413 where: short stacking energy: 2.413 Base-Backbone interact. energy: -0.000 local terms energy: -311.017806 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.116 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -308.919931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.919931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919931 (E_RNA) where: Base-Base interactions energy: 2.135 where: short stacking energy: 2.135 Base-Backbone interact. energy: -0.000 local terms energy: -311.055048 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.153 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -306.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.410304 (E_RNA) where: Base-Base interactions energy: -59.990 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.000 local terms energy: -246.419946 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -58.114 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -312.888508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.888508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.888508 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -50.510 Base-Backbone interact. energy: -0.000 local terms energy: -262.378517 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -476.574084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574084 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -211.016 Base-Backbone interact. energy: 0.339 local terms energy: -249.770802 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -411.203015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.203015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.203015 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -154.892 Base-Backbone interact. energy: -1.080 local terms energy: -213.528794 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -407.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121265 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.718 local terms energy: -210.751031 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -30.204 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -495.191120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191120 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.226 local terms energy: -213.138473 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -340.402334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.402334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.402334 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.444 local terms energy: -175.217736 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -23.921 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: 3 Temperature: 1.150000 Total energy: -397.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.063662 (E_RNA) where: Base-Base interactions energy: -217.637 where: short stacking energy: -144.834 Base-Backbone interact. energy: -2.120 local terms energy: -177.307425 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -316.091942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091942 (E_RNA) where: Base-Base interactions energy: -143.965 where: short stacking energy: -113.392 Base-Backbone interact. energy: 2.224 local terms energy: -174.350488 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -11.432 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -272.769371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.769371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.769371 (E_RNA) where: Base-Base interactions energy: -113.920 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.814 local terms energy: -158.035373 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -11.813 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: 3 Temperature: 1.300000 Total energy: -241.114133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.114133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.114133 (E_RNA) where: Base-Base interactions energy: -85.660 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.625 local terms energy: -154.828446 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -238.706761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.706761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.706761 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -79.807 Base-Backbone interact. energy: 0.804 local terms energy: -150.875300 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -509.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552783 (E_RNA) where: Base-Base interactions energy: -284.944 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.859 local terms energy: -223.750019 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -469.077823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.077823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077823 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -192.670 Base-Backbone interact. energy: 1.862 local terms energy: -231.805186 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -544.609791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609791 (E_RNA) where: Base-Base interactions energy: -319.290 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.599 local terms energy: -224.720164 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -38.166 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.414784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414784 (E_RNA) where: Base-Base interactions energy: -192.394 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.880 local terms energy: -206.140669 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -457.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525633 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.938 local terms energy: -185.209352 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -346.516348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.516348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516348 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -115.126 Base-Backbone interact. energy: -1.687 local terms energy: -204.078133 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -291.337158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.337158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.337158 (E_RNA) where: Base-Base interactions energy: -120.322 where: short stacking energy: -85.641 Base-Backbone interact. energy: 0.974 local terms energy: -171.989167 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -266.628650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.628650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.628650 (E_RNA) where: Base-Base interactions energy: -103.184 where: short stacking energy: -89.724 Base-Backbone interact. energy: 1.367 local terms energy: -164.811644 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -11.774 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -250.762121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.762121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.762121 (E_RNA) where: Base-Base interactions energy: -113.248 where: short stacking energy: -53.832 Base-Backbone interact. energy: 0.028 local terms energy: -137.541814 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: 10.366 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -227.516900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.516900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.516900 (E_RNA) where: Base-Base interactions energy: -93.025 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.179 local terms energy: -134.313312 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: 8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -538.046362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046362 (E_RNA) where: Base-Base interactions energy: -301.026 where: short stacking energy: -222.597 Base-Backbone interact. energy: -1.300 local terms energy: -235.719933 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -641.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014996 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -191.478 Base-Backbone interact. energy: 0.426 local terms energy: -215.445000 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -491.976039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.976039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976039 (E_RNA) where: Base-Base interactions energy: -258.536 where: short stacking energy: -197.224 Base-Backbone interact. energy: -0.997 local terms energy: -232.443117 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -49.373 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -496.866144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.866144 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.025 local terms energy: -220.594922 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -476.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675399 (E_RNA) where: Base-Base interactions energy: -258.844 where: short stacking energy: -160.546 Base-Backbone interact. energy: 0.148 local terms energy: -217.979458 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -31.607 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -400.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.034181 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -132.284 Base-Backbone interact. energy: 3.034 local terms energy: -206.870054 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -322.842866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.842866 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -115.925 Base-Backbone interact. energy: -1.104 local terms energy: -164.863161 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -17.131 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -273.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.899596 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -80.065 Base-Backbone interact. energy: -2.890 local terms energy: -154.514507 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: 7.474 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -233.208610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.208610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.208610 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.595 local terms energy: -149.123792 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: 6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -233.967068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.967068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.967068 (E_RNA) where: Base-Base interactions energy: -99.952 where: short stacking energy: -70.706 Base-Backbone interact. energy: 1.218 local terms energy: -135.233024 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -687.979666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.979666 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -206.506 Base-Backbone interact. energy: -1.382 local terms energy: -264.655575 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -533.758044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758044 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.778 local terms energy: -222.963091 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -531.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026603 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -165.468 Base-Backbone interact. energy: -2.077 local terms energy: -219.273643 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -30.969 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -464.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436872 (E_RNA) where: Base-Base interactions energy: -245.615 where: short stacking energy: -187.139 Base-Backbone interact. energy: -1.294 local terms energy: -217.528075 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -471.297053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.297053 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.594 local terms energy: -197.741145 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -373.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782551 (E_RNA) where: Base-Base interactions energy: -193.273 where: short stacking energy: -102.770 Base-Backbone interact. energy: -0.657 local terms energy: -179.852947 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -359.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.978130 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -102.907 Base-Backbone interact. energy: 2.064 local terms energy: -162.671036 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -2.731 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -283.214987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.214987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.214987 (E_RNA) where: Base-Base interactions energy: -137.666 where: short stacking energy: -91.115 Base-Backbone interact. energy: -2.472 local terms energy: -143.076450 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: 2.423 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -253.772312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.772312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772312 (E_RNA) where: Base-Base interactions energy: -100.720 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.339 local terms energy: -152.713330 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: 2.682 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -226.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.030753 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -77.249 Base-Backbone interact. energy: 0.435 local terms energy: -136.119990 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: 7.079 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -660.902726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902726 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -199.616 Base-Backbone interact. energy: -0.577 local terms energy: -246.993042 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -38.736 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -518.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250962 (E_RNA) where: Base-Base interactions energy: -295.505 where: short stacking energy: -173.909 Base-Backbone interact. energy: -1.964 local terms energy: -220.782468 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -551.598296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598296 (E_RNA) where: Base-Base interactions energy: -336.558 where: short stacking energy: -179.771 Base-Backbone interact. energy: 1.691 local terms energy: -216.731621 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -41.379 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -483.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424277 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.375 local terms energy: -205.770815 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -27.688 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -473.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.752605 (E_RNA) where: Base-Base interactions energy: -274.165 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.503 local terms energy: -199.084523 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -27.993 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -410.345993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.345993 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -146.789 Base-Backbone interact. energy: -1.968 local terms energy: -189.591155 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -31.136 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -401.524737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.524737 (E_RNA) where: Base-Base interactions energy: -226.321 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.766 local terms energy: -174.437628 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -25.072 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -297.411546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.411546 (E_RNA) where: Base-Base interactions energy: -141.185 where: short stacking energy: -95.982 Base-Backbone interact. energy: -1.033 local terms energy: -155.193981 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -242.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.203793 (E_RNA) where: Base-Base interactions energy: -95.906 where: short stacking energy: -75.602 Base-Backbone interact. energy: -1.475 local terms energy: -144.822514 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -235.463355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.463355 (E_RNA) where: Base-Base interactions energy: -93.997 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.051 local terms energy: -141.415832 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: 8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -715.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.217714 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -229.023 Base-Backbone interact. energy: -1.492 local terms energy: -264.832756 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -67.926 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -576.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784088 (E_RNA) where: Base-Base interactions energy: -321.153 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.337 local terms energy: -254.293731 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -42.294 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -526.265454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265454 (E_RNA) where: Base-Base interactions energy: -302.778 where: short stacking energy: -189.335 Base-Backbone interact. energy: -1.255 local terms energy: -222.232498 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -525.435098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435098 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -180.528 Base-Backbone interact. energy: -0.030 local terms energy: -211.930289 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -40.999 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -427.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.052637 (E_RNA) where: Base-Base interactions energy: -226.098 where: short stacking energy: -133.540 Base-Backbone interact. energy: 1.285 local terms energy: -202.240115 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -469.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.860130 (E_RNA) where: Base-Base interactions energy: -273.946 where: short stacking energy: -138.643 Base-Backbone interact. energy: -2.069 local terms energy: -193.845004 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -388.179029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179029 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -117.581 Base-Backbone interact. energy: 0.324 local terms energy: -178.781637 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -13.949 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -265.761633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.761633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761633 (E_RNA) where: Base-Base interactions energy: -122.119 where: short stacking energy: -98.970 Base-Backbone interact. energy: -1.245 local terms energy: -142.397969 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -2.311 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -295.081691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.081691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081691 (E_RNA) where: Base-Base interactions energy: -141.404 where: short stacking energy: -79.269 Base-Backbone interact. energy: -1.644 local terms energy: -152.033105 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -1.295 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -227.312084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.312084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.312084 (E_RNA) where: Base-Base interactions energy: -85.754 where: short stacking energy: -78.688 Base-Backbone interact. energy: 0.537 local terms energy: -142.094919 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -707.286567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.286567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286567 (E_RNA) where: Base-Base interactions energy: -456.292 where: short stacking energy: -218.104 Base-Backbone interact. energy: -0.449 local terms energy: -250.545235 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -585.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851312 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -196.255 Base-Backbone interact. energy: -1.043 local terms energy: -224.390033 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -587.061713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061713 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -176.213 Base-Backbone interact. energy: -1.080 local terms energy: -215.446343 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -25.745 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: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -503.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.360211 (E_RNA) where: Base-Base interactions energy: -307.387 where: short stacking energy: -161.884 Base-Backbone interact. energy: -3.495 local terms energy: -192.478397 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -415.987195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.987195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.987195 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -151.590 Base-Backbone interact. energy: -1.048 local terms energy: -200.487744 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -24.755 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -479.890970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890970 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -165.121 Base-Backbone interact. energy: 2.567 local terms energy: -180.959523 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -413.348787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.348787 (E_RNA) where: Base-Base interactions energy: -215.262 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.364 local terms energy: -198.450831 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -398.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002786 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -123.327 Base-Backbone interact. energy: 0.856 local terms energy: -181.171631 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -250.303091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303091 (E_RNA) where: Base-Base interactions energy: -103.989 where: short stacking energy: -76.650 Base-Backbone interact. energy: 2.246 local terms energy: -148.559735 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: 6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -229.666227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.666227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.666227 (E_RNA) where: Base-Base interactions energy: -89.339 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.752 local terms energy: -139.574938 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: 6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -693.097016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.097016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.097016 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -207.029 Base-Backbone interact. energy: -1.718 local terms energy: -256.087497 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -584.311563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311563 (E_RNA) where: Base-Base interactions energy: -354.606 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.230 local terms energy: -229.476280 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -590.993473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993473 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -149.331 Base-Backbone interact. energy: -1.136 local terms energy: -210.504159 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -514.870910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870910 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -161.468 Base-Backbone interact. energy: -3.029 local terms energy: -212.360681 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -461.118890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.118890 (E_RNA) where: Base-Base interactions energy: -254.714 where: short stacking energy: -144.157 Base-Backbone interact. energy: -1.367 local terms energy: -205.037381 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -19.286 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.275532 (E_RNA) where: Base-Base interactions energy: -242.808 where: short stacking energy: -141.602 Base-Backbone interact. energy: -1.318 local terms energy: -197.150182 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -475.828411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828411 (E_RNA) where: Base-Base interactions energy: -299.021 where: short stacking energy: -153.786 Base-Backbone interact. energy: 1.692 local terms energy: -178.500026 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -391.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.367072 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -112.561 Base-Backbone interact. energy: -1.192 local terms energy: -165.385446 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -244.203608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.203608 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -81.412 Base-Backbone interact. energy: 1.444 local terms energy: -159.108299 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -220.812356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812356 (E_RNA) where: Base-Base interactions energy: -69.598 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.128 local terms energy: -151.086624 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -704.221654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.221654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.221654 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -214.140 Base-Backbone interact. energy: -2.033 local terms energy: -261.062227 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -54.387 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -651.811857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.811857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.811857 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -177.347 Base-Backbone interact. energy: 0.543 local terms energy: -220.139503 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -569.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705287 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -201.123 Base-Backbone interact. energy: -2.373 local terms energy: -226.895044 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -520.413500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.413500 (E_RNA) where: Base-Base interactions energy: -314.507 where: short stacking energy: -164.605 Base-Backbone interact. energy: -2.533 local terms energy: -203.373822 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -31.986 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: 11 Temperature: 1.100000 Total energy: -566.579125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579125 (E_RNA) where: Base-Base interactions energy: -341.925 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.466 local terms energy: -224.187949 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -545.004312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004312 (E_RNA) where: Base-Base interactions energy: -324.717 where: short stacking energy: -163.693 Base-Backbone interact. energy: -1.322 local terms energy: -218.965091 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -35.504 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -448.351392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.351392 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -140.679 Base-Backbone interact. energy: -1.419 local terms energy: -204.126314 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -372.886313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886313 (E_RNA) where: Base-Base interactions energy: -208.276 where: short stacking energy: -108.907 Base-Backbone interact. energy: 0.549 local terms energy: -165.158992 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -7.054 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -251.855208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.855208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.855208 (E_RNA) where: Base-Base interactions energy: -107.700 where: short stacking energy: -78.503 Base-Backbone interact. energy: 0.133 local terms energy: -144.288613 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -238.474560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.474560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.474560 (E_RNA) where: Base-Base interactions energy: -79.545 where: short stacking energy: -61.185 Base-Backbone interact. energy: -0.309 local terms energy: -158.620390 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -732.288627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.288627 (E_RNA) where: Base-Base interactions energy: -466.688 where: short stacking energy: -218.555 Base-Backbone interact. energy: -1.533 local terms energy: -264.067892 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -60.038 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -663.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.561666 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -180.357 Base-Backbone interact. energy: -1.316 local terms energy: -255.185472 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -47.978 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -551.905671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905671 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.759 local terms energy: -239.404350 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -529.199421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.199421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.199421 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -161.485 Base-Backbone interact. energy: -1.008 local terms energy: -223.827527 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -38.421 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -586.199984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199984 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -188.157 Base-Backbone interact. energy: -1.827 local terms energy: -210.313187 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -512.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.033247 (E_RNA) where: Base-Base interactions energy: -311.528 where: short stacking energy: -155.095 Base-Backbone interact. energy: 0.582 local terms energy: -201.087576 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -32.459 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: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.064517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.064517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064517 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -148.431 Base-Backbone interact. energy: -1.560 local terms energy: -187.115917 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -406.288610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.288610 (E_RNA) where: Base-Base interactions energy: -219.578 where: short stacking energy: -126.488 Base-Backbone interact. energy: 0.707 local terms energy: -187.417672 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -251.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034247 (E_RNA) where: Base-Base interactions energy: -102.878 where: short stacking energy: -81.839 Base-Backbone interact. energy: 4.967 local terms energy: -153.123659 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -265.916044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.916044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.916044 (E_RNA) where: Base-Base interactions energy: -112.644 where: short stacking energy: -78.263 Base-Backbone interact. energy: 1.168 local terms energy: -154.440266 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -733.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.926546 (E_RNA) where: Base-Base interactions energy: -471.831 where: short stacking energy: -236.914 Base-Backbone interact. energy: -1.398 local terms energy: -260.698270 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -63.023 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -676.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.538572 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -188.066 Base-Backbone interact. energy: -2.065 local terms energy: -232.372501 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -575.296928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296928 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -184.152 Base-Backbone interact. energy: -2.008 local terms energy: -241.711095 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -568.687253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687253 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -184.823 Base-Backbone interact. energy: -0.775 local terms energy: -211.663314 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -38.286 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -584.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156396 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -162.966 Base-Backbone interact. energy: -1.126 local terms energy: -220.799564 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -46.922 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -604.967991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967991 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -188.363 Base-Backbone interact. energy: 0.947 local terms energy: -210.608922 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -473.140008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.140008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.140008 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.864 local terms energy: -181.811118 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -390.992991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.992991 (E_RNA) where: Base-Base interactions energy: -227.150 where: short stacking energy: -112.084 Base-Backbone interact. energy: -1.124 local terms energy: -162.718872 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -19.519 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -243.532171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532171 (E_RNA) where: Base-Base interactions energy: -95.604 where: short stacking energy: -78.631 Base-Backbone interact. energy: -1.327 local terms energy: -146.601400 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -220.812378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812378 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -78.305 Base-Backbone interact. energy: 1.117 local terms energy: -140.984797 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -5.253 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -744.448391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.448391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.448391 (E_RNA) where: Base-Base interactions energy: -486.704 where: short stacking energy: -237.607 Base-Backbone interact. energy: -1.480 local terms energy: -256.264364 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -682.962125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.962125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.962125 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -189.213 Base-Backbone interact. energy: -3.106 local terms energy: -248.757415 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -608.835455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835455 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.801 local terms energy: -238.932407 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -574.652323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652323 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -181.385 Base-Backbone interact. energy: -0.597 local terms energy: -228.992959 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -650.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.638554 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -202.130 Base-Backbone interact. energy: -2.377 local terms energy: -227.122574 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -544.047803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047803 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -175.843 Base-Backbone interact. energy: 1.586 local terms energy: -183.334921 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -372.272108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.272108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.272108 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.379 local terms energy: -165.345799 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -429.699408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.699408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699408 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.356 local terms energy: -191.861594 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -23.066 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -245.302434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.302434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.302434 (E_RNA) where: Base-Base interactions energy: -107.395 where: short stacking energy: -93.834 Base-Backbone interact. energy: 0.770 local terms energy: -138.677674 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -10.414 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -222.668823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.668823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.668823 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -65.726 Base-Backbone interact. energy: 0.783 local terms energy: -157.701547 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -726.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.615123 (E_RNA) where: Base-Base interactions energy: -471.383 where: short stacking energy: -242.250 Base-Backbone interact. energy: -0.658 local terms energy: -254.573454 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -701.233833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.233833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.233833 (E_RNA) where: Base-Base interactions energy: -464.395 where: short stacking energy: -214.952 Base-Backbone interact. energy: -1.132 local terms energy: -235.706093 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.439 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -646.930327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.930327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.930327 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -206.029 Base-Backbone interact. energy: -2.600 local terms energy: -229.818873 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -711.092255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.092255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.092255 (E_RNA) where: Base-Base interactions energy: -477.977 where: short stacking energy: -209.098 Base-Backbone interact. energy: -1.831 local terms energy: -231.284345 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -57.269 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -527.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325003 (E_RNA) where: Base-Base interactions energy: -320.327 where: short stacking energy: -177.874 Base-Backbone interact. energy: -0.335 local terms energy: -206.662427 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -538.954952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954952 (E_RNA) where: Base-Base interactions energy: -328.301 where: short stacking energy: -159.900 Base-Backbone interact. energy: -1.724 local terms energy: -208.929813 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -361.595791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.595791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.595791 (E_RNA) where: Base-Base interactions energy: -173.627 where: short stacking energy: -127.418 Base-Backbone interact. energy: 1.776 local terms energy: -189.744479 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -440.831036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831036 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.974 local terms energy: -180.043641 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -340.516096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.516096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516096 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -114.809 Base-Backbone interact. energy: 0.359 local terms energy: -143.929078 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -10.348 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -226.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093086 (E_RNA) where: Base-Base interactions energy: -85.565 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.870 local terms energy: -139.658111 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: 3.485 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -749.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.776297 (E_RNA) where: Base-Base interactions energy: -508.194 where: short stacking energy: -230.848 Base-Backbone interact. energy: -0.727 local terms energy: -240.855060 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -739.342247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.342247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.342247 (E_RNA) where: Base-Base interactions energy: -480.396 where: short stacking energy: -203.268 Base-Backbone interact. energy: -1.875 local terms energy: -257.071240 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -33.009 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -740.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.500893 (E_RNA) where: Base-Base interactions energy: -510.112 where: short stacking energy: -228.080 Base-Backbone interact. energy: -1.785 local terms energy: -228.604063 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -622.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.064746 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -202.312 Base-Backbone interact. energy: 1.325 local terms energy: -222.923584 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -22.394 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -563.741749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741749 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -177.465 Base-Backbone interact. energy: -1.714 local terms energy: -220.336860 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -510.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.180204 (E_RNA) where: Base-Base interactions energy: -307.268 where: short stacking energy: -165.861 Base-Backbone interact. energy: -1.059 local terms energy: -201.853178 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -505.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060241 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -166.368 Base-Backbone interact. energy: 1.252 local terms energy: -171.401431 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.375 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -347.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.945018 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.494 local terms energy: -156.484421 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -336.453082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453082 (E_RNA) where: Base-Base interactions energy: -184.320 where: short stacking energy: -116.744 Base-Backbone interact. energy: 0.847 local terms energy: -152.979236 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -246.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.027361 (E_RNA) where: Base-Base interactions energy: -104.637 where: short stacking energy: -76.363 Base-Backbone interact. energy: -1.040 local terms energy: -140.349893 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: 9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -744.954387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.954387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.954387 (E_RNA) where: Base-Base interactions energy: -487.958 where: short stacking energy: -228.719 Base-Backbone interact. energy: -0.956 local terms energy: -256.040939 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -744.441313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.441313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.441313 (E_RNA) where: Base-Base interactions energy: -495.101 where: short stacking energy: -226.209 Base-Backbone interact. energy: -0.493 local terms energy: -248.847641 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -769.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.143205 (E_RNA) where: Base-Base interactions energy: -520.037 where: short stacking energy: -218.180 Base-Backbone interact. energy: -2.850 local terms energy: -246.256918 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -56.598 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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -618.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929098 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -165.239 Base-Backbone interact. energy: 0.227 local terms energy: -215.321708 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -636.332548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.332548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.332548 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -201.134 Base-Backbone interact. energy: -1.446 local terms energy: -227.332789 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -53.782 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -571.577709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577709 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.554 local terms energy: -206.979800 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -41.318 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -430.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.812763 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -120.661 Base-Backbone interact. energy: 0.218 local terms energy: -184.004385 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -22.975 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -404.476457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.476457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476457 (E_RNA) where: Base-Base interactions energy: -221.796 where: short stacking energy: -129.745 Base-Backbone interact. energy: 0.125 local terms energy: -182.805594 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -24.111 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: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -277.095913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.095913 (E_RNA) where: Base-Base interactions energy: -135.757 where: short stacking energy: -89.845 Base-Backbone interact. energy: -1.576 local terms energy: -139.763782 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -231.964103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.964103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.964103 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -67.623 Base-Backbone interact. energy: -1.185 local terms energy: -152.444046 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -801.311005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.311005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.311005 (E_RNA) where: Base-Base interactions energy: -541.418 where: short stacking energy: -234.896 Base-Backbone interact. energy: -0.603 local terms energy: -259.290952 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -24.429 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -731.044564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.044564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.044564 (E_RNA) where: Base-Base interactions energy: -483.310 where: short stacking energy: -211.178 Base-Backbone interact. energy: -1.452 local terms energy: -246.283271 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -63.787 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -806.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.776422 (E_RNA) where: Base-Base interactions energy: -536.081 where: short stacking energy: -220.834 Base-Backbone interact. energy: -3.101 local terms energy: -267.594396 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -609.263713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.263713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263713 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -190.146 Base-Backbone interact. energy: 0.183 local terms energy: -219.271040 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -626.148673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.148673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.148673 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -202.382 Base-Backbone interact. energy: 1.881 local terms energy: -223.294016 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -601.327396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327396 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -184.013 Base-Backbone interact. energy: -0.274 local terms energy: -218.314793 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -51.638 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -443.412664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.412664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412664 (E_RNA) where: Base-Base interactions energy: -269.683 where: short stacking energy: -130.581 Base-Backbone interact. energy: -1.295 local terms energy: -172.434146 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -380.567998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.567998 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -116.041 Base-Backbone interact. energy: 1.587 local terms energy: -171.324489 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -11.111 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -228.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.501747 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -56.651 Base-Backbone interact. energy: -0.674 local terms energy: -159.216306 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.919 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -241.901066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.901066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.901066 (E_RNA) where: Base-Base interactions energy: -85.437 where: short stacking energy: -67.293 Base-Backbone interact. energy: 0.858 local terms energy: -157.321825 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: 0.803 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -799.811986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.811986 (E_RNA) where: Base-Base interactions energy: -537.986 where: short stacking energy: -233.754 Base-Backbone interact. energy: -0.340 local terms energy: -261.485555 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -814.762978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.762978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.762978 (E_RNA) where: Base-Base interactions energy: -548.978 where: short stacking energy: -243.064 Base-Backbone interact. energy: -0.918 local terms energy: -264.866183 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -731.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.578537 (E_RNA) where: Base-Base interactions energy: -480.967 where: short stacking energy: -216.027 Base-Backbone interact. energy: -0.535 local terms energy: -250.076463 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -656.416383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.416383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.416383 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -199.105 Base-Backbone interact. energy: -1.787 local terms energy: -222.783960 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -47.577 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -601.579745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579745 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -179.049 Base-Backbone interact. energy: -3.219 local terms energy: -225.282586 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -607.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924685 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.929 local terms energy: -214.225836 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -452.965747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.965747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.965747 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.572 local terms energy: -183.589433 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -26.622 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -396.672347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.672347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672347 (E_RNA) where: Base-Base interactions energy: -221.659 where: short stacking energy: -128.608 Base-Backbone interact. energy: 0.643 local terms energy: -175.656434 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -250.693076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.693076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.693076 (E_RNA) where: Base-Base interactions energy: -115.462 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.960 local terms energy: -134.271369 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -240.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.196706 (E_RNA) where: Base-Base interactions energy: -98.059 where: short stacking energy: -55.344 Base-Backbone interact. energy: -2.976 local terms energy: -139.160962 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -821.502069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.502069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.502069 (E_RNA) where: Base-Base interactions energy: -563.568 where: short stacking energy: -244.574 Base-Backbone interact. energy: -2.604 local terms energy: -255.330244 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -791.490561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.490561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.490561 (E_RNA) where: Base-Base interactions energy: -541.640 where: short stacking energy: -210.631 Base-Backbone interact. energy: -0.225 local terms energy: -249.624630 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -740.347693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.347693 (E_RNA) where: Base-Base interactions energy: -495.619 where: short stacking energy: -239.581 Base-Backbone interact. energy: 0.298 local terms energy: -245.026562 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -65.789 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -661.317808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.317808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.317808 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.904 local terms energy: -219.241274 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -52.776 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -594.807303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807303 (E_RNA) where: Base-Base interactions energy: -361.139 where: short stacking energy: -166.137 Base-Backbone interact. energy: -1.547 local terms energy: -232.122133 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -572.476358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476358 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -158.772 Base-Backbone interact. energy: -1.556 local terms energy: -200.937603 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.912 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -503.851598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.851598 (E_RNA) where: Base-Base interactions energy: -306.354 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.207 local terms energy: -197.291133 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -403.710101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.710101 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.677 local terms energy: -171.294067 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -24.160 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -339.236701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.236701 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -94.860 Base-Backbone interact. energy: -0.662 local terms energy: -168.155231 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -214.867155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867155 (E_RNA) where: Base-Base interactions energy: -73.835 where: short stacking energy: -66.459 Base-Backbone interact. energy: 1.248 local terms energy: -142.280462 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -7.242 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: 21 Temperature: 0.900000 Total energy: -843.510801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.510801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.510801 (E_RNA) where: Base-Base interactions energy: -574.538 where: short stacking energy: -249.559 Base-Backbone interact. energy: 1.720 local terms energy: -270.691869 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -70.530 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -798.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.782471 (E_RNA) where: Base-Base interactions energy: -550.531 where: short stacking energy: -225.518 Base-Backbone interact. energy: -0.164 local terms energy: -248.086968 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -710.484164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.484164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.484164 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -209.572 Base-Backbone interact. energy: -1.930 local terms energy: -240.499409 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -58.070 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -666.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.446988 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -202.363 Base-Backbone interact. energy: -0.522 local terms energy: -225.915997 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -48.230 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -566.295247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295247 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -178.490 Base-Backbone interact. energy: -0.901 local terms energy: -210.912036 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -535.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.712002 (E_RNA) where: Base-Base interactions energy: -327.705 where: short stacking energy: -156.981 Base-Backbone interact. energy: 0.797 local terms energy: -208.803774 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -436.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.337942 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -117.747 Base-Backbone interact. energy: -4.073 local terms energy: -187.494050 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -30.653 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: 21 Temperature: 1.250000 Total energy: -391.255615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.255615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255615 (E_RNA) where: Base-Base interactions energy: -222.435 where: short stacking energy: -116.319 Base-Backbone interact. energy: 0.190 local terms energy: -169.009730 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -333.938939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938939 (E_RNA) where: Base-Base interactions energy: -157.426 where: short stacking energy: -83.066 Base-Backbone interact. energy: 1.498 local terms energy: -178.010962 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -7.348 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -265.009472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.009472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009472 (E_RNA) where: Base-Base interactions energy: -127.536 where: short stacking energy: -91.697 Base-Backbone interact. energy: 3.669 local terms energy: -141.142687 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -844.704568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.704568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.704568 (E_RNA) where: Base-Base interactions energy: -580.951 where: short stacking energy: -249.100 Base-Backbone interact. energy: -1.881 local terms energy: -261.872236 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -70.475 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -784.442175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.442175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.442175 (E_RNA) where: Base-Base interactions energy: -527.073 where: short stacking energy: -215.474 Base-Backbone interact. energy: -1.325 local terms energy: -256.044694 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -729.421694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.421694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.421694 (E_RNA) where: Base-Base interactions energy: -467.391 where: short stacking energy: -218.149 Base-Backbone interact. energy: -1.918 local terms energy: -260.113225 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -659.930664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.930664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.930664 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -200.374 Base-Backbone interact. energy: 0.435 local terms energy: -227.124880 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -586.306394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306394 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -176.412 Base-Backbone interact. energy: -1.258 local terms energy: -227.455519 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -44.422 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -513.049238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.049238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.049238 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.675 local terms energy: -194.656825 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -31.934 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -439.250793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.250793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.250793 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.926 local terms energy: -181.191719 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -377.613007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613007 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.890 local terms energy: -172.433205 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -351.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.538439 (E_RNA) where: Base-Base interactions energy: -202.602 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.523 local terms energy: -148.414043 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -1.495 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -221.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450644 (E_RNA) where: Base-Base interactions energy: -77.485 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.741 local terms energy: -143.225001 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -842.074684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.074684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.074684 (E_RNA) where: Base-Base interactions energy: -579.793 where: short stacking energy: -259.501 Base-Backbone interact. energy: 0.217 local terms energy: -262.499307 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -804.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.618625 (E_RNA) where: Base-Base interactions energy: -546.138 where: short stacking energy: -213.450 Base-Backbone interact. energy: -1.379 local terms energy: -257.101780 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -57.959 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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -745.715968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.715968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.715968 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -222.531 Base-Backbone interact. energy: -0.411 local terms energy: -243.504999 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -649.609126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.609126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.609126 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -194.025 Base-Backbone interact. energy: -0.772 local terms energy: -227.419389 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -611.670607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670607 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -186.416 Base-Backbone interact. energy: -0.920 local terms energy: -232.605738 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -503.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301959 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -142.559 Base-Backbone interact. energy: 1.060 local terms energy: -212.384594 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.706 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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -421.794376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.794376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.794376 (E_RNA) where: Base-Base interactions energy: -267.928 where: short stacking energy: -125.214 Base-Backbone interact. energy: -1.790 local terms energy: -152.077282 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -364.203165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.203165 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.935 local terms energy: -178.369064 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -16.860 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -358.143768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143768 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -109.966 Base-Backbone interact. energy: -1.028 local terms energy: -157.384858 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.579859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.579859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.579859 (E_RNA) where: Base-Base interactions energy: -91.759 where: short stacking energy: -71.562 Base-Backbone interact. energy: -1.810 local terms energy: -140.011141 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -6.382 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: 24 Temperature: 0.900000 Total energy: -847.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.433306 (E_RNA) where: Base-Base interactions energy: -586.076 where: short stacking energy: -254.684 Base-Backbone interact. energy: -1.434 local terms energy: -259.923159 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -816.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.642691 (E_RNA) where: Base-Base interactions energy: -563.434 where: short stacking energy: -225.446 Base-Backbone interact. energy: -0.864 local terms energy: -252.344936 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -62.763 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -716.922622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.922622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.922622 (E_RNA) where: Base-Base interactions energy: -475.404 where: short stacking energy: -223.356 Base-Backbone interact. energy: 0.651 local terms energy: -242.169928 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -701.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.476441 (E_RNA) where: Base-Base interactions energy: -454.204 where: short stacking energy: -218.873 Base-Backbone interact. energy: -1.011 local terms energy: -246.261405 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692789 (E_RNA) where: Base-Base interactions energy: -325.880 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.340 local terms energy: -201.472637 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -26.203 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -546.101927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101927 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -166.904 Base-Backbone interact. energy: 2.207 local terms energy: -196.038027 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -428.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727205 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -137.101 Base-Backbone interact. energy: 2.308 local terms energy: -170.449169 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -382.597534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.597534 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -110.473 Base-Backbone interact. energy: 0.288 local terms energy: -175.864418 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -13.996 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: 24 Temperature: 1.300000 Total energy: -413.713487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.713487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.713487 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.816 local terms energy: -165.993269 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -226.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.379575 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -61.686 Base-Backbone interact. energy: 1.643 local terms energy: -157.526302 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -845.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.698995 (E_RNA) where: Base-Base interactions energy: -580.018 where: short stacking energy: -254.013 Base-Backbone interact. energy: -0.601 local terms energy: -265.080155 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -69.388 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -822.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.909655 (E_RNA) where: Base-Base interactions energy: -563.256 where: short stacking energy: -223.431 Base-Backbone interact. energy: -1.214 local terms energy: -258.439594 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -716.031084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.031084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.031084 (E_RNA) where: Base-Base interactions energy: -479.469 where: short stacking energy: -210.748 Base-Backbone interact. energy: 0.258 local terms energy: -236.820263 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -57.873 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -675.932456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.932456 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -212.868 Base-Backbone interact. energy: -0.109 local terms energy: -241.197996 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -52.853 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: 25 Temperature: 1.100000 Total energy: -551.377596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377596 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -179.290 Base-Backbone interact. energy: 2.635 local terms energy: -202.339887 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.557 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -535.858789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858789 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -139.881 Base-Backbone interact. energy: -1.001 local terms energy: -213.211359 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -27.246 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -458.514062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514062 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -142.092 Base-Backbone interact. energy: 1.653 local terms energy: -192.124444 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -395.370945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.370945 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -109.497 Base-Backbone interact. energy: 0.120 local terms energy: -170.888205 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -372.040775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.040775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.040775 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -103.324 Base-Backbone interact. energy: 1.432 local terms energy: -178.287534 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -232.036612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.036612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.036612 (E_RNA) where: Base-Base interactions energy: -92.761 where: short stacking energy: -82.658 Base-Backbone interact. energy: -1.740 local terms energy: -137.536342 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -836.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.997185 (E_RNA) where: Base-Base interactions energy: -572.450 where: short stacking energy: -248.215 Base-Backbone interact. energy: -2.066 local terms energy: -262.481709 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -67.880 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -839.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.645481 (E_RNA) where: Base-Base interactions energy: -595.941 where: short stacking energy: -226.867 Base-Backbone interact. energy: -2.266 local terms energy: -241.438126 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -716.519278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.519278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.519278 (E_RNA) where: Base-Base interactions energy: -471.509 where: short stacking energy: -211.320 Base-Backbone interact. energy: -0.089 local terms energy: -244.921286 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -30.017 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -705.370017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.370017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.370017 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -209.909 Base-Backbone interact. energy: -0.425 local terms energy: -225.897158 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -57.582 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -541.392479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392479 (E_RNA) where: Base-Base interactions energy: -327.181 where: short stacking energy: -163.644 Base-Backbone interact. energy: 2.426 local terms energy: -216.637210 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -561.510676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510676 (E_RNA) where: Base-Base interactions energy: -331.728 where: short stacking energy: -176.338 Base-Backbone interact. energy: -1.505 local terms energy: -228.278076 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -412.889952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.889952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.889952 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -130.819 Base-Backbone interact. energy: -1.734 local terms energy: -191.291357 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -14.500 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -391.079837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.079837 (E_RNA) where: Base-Base interactions energy: -237.615 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.302 local terms energy: -153.162942 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -373.170781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170781 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -109.885 Base-Backbone interact. energy: -1.566 local terms energy: -166.395738 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -239.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162226 (E_RNA) where: Base-Base interactions energy: -86.430 where: short stacking energy: -57.039 Base-Backbone interact. energy: 1.526 local terms energy: -154.258661 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -851.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.008934 (E_RNA) where: Base-Base interactions energy: -589.864 where: short stacking energy: -247.888 Base-Backbone interact. energy: -2.167 local terms energy: -258.977931 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -836.749903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.749903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.749903 (E_RNA) where: Base-Base interactions energy: -596.146 where: short stacking energy: -232.307 Base-Backbone interact. energy: -3.020 local terms energy: -237.583198 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -710.951048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.951048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.951048 (E_RNA) where: Base-Base interactions energy: -470.276 where: short stacking energy: -242.059 Base-Backbone interact. energy: -1.893 local terms energy: -238.782175 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -707.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.490838 (E_RNA) where: Base-Base interactions energy: -466.929 where: short stacking energy: -209.107 Base-Backbone interact. energy: -0.833 local terms energy: -239.729259 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -48.111 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -522.961863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.961863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961863 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -150.664 Base-Backbone interact. energy: -4.944 local terms energy: -202.445122 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -531.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717520 (E_RNA) where: Base-Base interactions energy: -339.225 where: short stacking energy: -173.799 Base-Backbone interact. energy: -2.344 local terms energy: -190.148272 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -406.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.674551 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.175 local terms energy: -176.907129 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -419.818834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.818834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.818834 (E_RNA) where: Base-Base interactions energy: -246.447 where: short stacking energy: -135.143 Base-Backbone interact. energy: 0.015 local terms energy: -173.387049 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -382.370244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.370244 (E_RNA) where: Base-Base interactions energy: -197.349 where: short stacking energy: -100.633 Base-Backbone interact. energy: 0.365 local terms energy: -185.386681 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -238.780189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.780189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.780189 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -77.499 Base-Backbone interact. energy: 0.587 local terms energy: -146.064930 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -4.356 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -845.216290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.216290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.216290 (E_RNA) where: Base-Base interactions energy: -605.618 where: short stacking energy: -235.603 Base-Backbone interact. energy: -1.372 local terms energy: -238.226137 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -799.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.753751 (E_RNA) where: Base-Base interactions energy: -555.853 where: short stacking energy: -235.379 Base-Backbone interact. energy: -1.625 local terms energy: -242.275374 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -713.902428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.902428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.902428 (E_RNA) where: Base-Base interactions energy: -465.959 where: short stacking energy: -221.686 Base-Backbone interact. energy: -0.050 local terms energy: -247.894056 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -51.387 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -696.500561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.500561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.500561 (E_RNA) where: Base-Base interactions energy: -459.574 where: short stacking energy: -213.169 Base-Backbone interact. energy: -1.714 local terms energy: -235.212458 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -60.323 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -569.998654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998654 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -166.650 Base-Backbone interact. energy: 0.063 local terms energy: -206.778662 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -537.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448605 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -159.241 Base-Backbone interact. energy: 0.012 local terms energy: -207.430633 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -37.290 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: 28 Temperature: 1.200000 Total energy: -512.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.762915 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.910 local terms energy: -202.277162 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -449.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210715 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.831 local terms energy: -193.285775 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -369.683910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683910 (E_RNA) where: Base-Base interactions energy: -186.634 where: short stacking energy: -110.609 Base-Backbone interact. energy: 0.389 local terms energy: -183.438352 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -21.212 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -220.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.134719 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -72.903 Base-Backbone interact. energy: -0.375 local terms energy: -134.464942 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -850.087233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.087233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.087233 (E_RNA) where: Base-Base interactions energy: -589.457 where: short stacking energy: -240.981 Base-Backbone interact. energy: -2.820 local terms energy: -257.811012 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -64.969 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -830.809405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.809405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.809405 (E_RNA) where: Base-Base interactions energy: -575.344 where: short stacking energy: -230.473 Base-Backbone interact. energy: -0.962 local terms energy: -254.503834 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -685.708653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708653 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -211.114 Base-Backbone interact. energy: -0.701 local terms energy: -238.510090 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -617.281007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.281007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.281007 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -190.011 Base-Backbone interact. energy: 1.762 local terms energy: -213.682746 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -684.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.773718 (E_RNA) where: Base-Base interactions energy: -460.171 where: short stacking energy: -211.140 Base-Backbone interact. energy: -1.754 local terms energy: -222.848345 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -551.671522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671522 (E_RNA) where: Base-Base interactions energy: -343.082 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.993 local terms energy: -207.596243 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -528.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956204 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -171.123 Base-Backbone interact. energy: -2.474 local terms energy: -196.496835 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -472.702590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.702590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702590 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -135.994 Base-Backbone interact. energy: -1.306 local terms energy: -188.200249 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -22.057 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -361.836062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.836062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.836062 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -108.770 Base-Backbone interact. energy: -2.358 local terms energy: -159.681140 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -237.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.003937 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -60.437 Base-Backbone interact. energy: 0.374 local terms energy: -156.940025 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -851.372874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.372874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.372874 (E_RNA) where: Base-Base interactions energy: -602.068 where: short stacking energy: -238.690 Base-Backbone interact. energy: -3.767 local terms energy: -245.537087 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -833.017569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.017569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017569 (E_RNA) where: Base-Base interactions energy: -578.536 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.182 local terms energy: -254.299094 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -726.748216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.748216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.748216 (E_RNA) where: Base-Base interactions energy: -477.332 where: short stacking energy: -232.863 Base-Backbone interact. energy: -0.733 local terms energy: -248.683455 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -635.688635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.688635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.688635 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -190.513 Base-Backbone interact. energy: -0.582 local terms energy: -215.851232 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -31.292 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -662.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.465824 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -207.694 Base-Backbone interact. energy: -2.639 local terms energy: -214.373211 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -585.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094542 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -168.589 Base-Backbone interact. energy: -1.657 local terms energy: -221.437559 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -39.743 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -530.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015633 (E_RNA) where: Base-Base interactions energy: -327.090 where: short stacking energy: -176.250 Base-Backbone interact. energy: 0.410 local terms energy: -203.336485 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -34.251 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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -435.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.815454 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.697 local terms energy: -167.225755 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -381.497955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497955 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -102.205 Base-Backbone interact. energy: 0.858 local terms energy: -156.725716 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -17.844 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -227.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.475779 (E_RNA) where: Base-Base interactions energy: -92.794 where: short stacking energy: -63.612 Base-Backbone interact. energy: -0.254 local terms energy: -134.428253 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: 15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -853.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.642164 (E_RNA) where: Base-Base interactions energy: -581.134 where: short stacking energy: -230.596 Base-Backbone interact. energy: -1.633 local terms energy: -270.875166 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -842.362576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.362576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.362576 (E_RNA) where: Base-Base interactions energy: -579.903 where: short stacking energy: -259.103 Base-Backbone interact. energy: -1.850 local terms energy: -260.609670 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -717.573306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.573306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.573306 (E_RNA) where: Base-Base interactions energy: -468.403 where: short stacking energy: -238.131 Base-Backbone interact. energy: 1.036 local terms energy: -250.205885 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -702.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.537034 (E_RNA) where: Base-Base interactions energy: -474.060 where: short stacking energy: -212.578 Base-Backbone interact. energy: -2.124 local terms energy: -226.352997 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -606.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.213617 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.948 local terms energy: -222.548990 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -45.627 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -557.537714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537714 (E_RNA) where: Base-Base interactions energy: -350.541 where: short stacking energy: -175.365 Base-Backbone interact. energy: -2.372 local terms energy: -204.624659 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -579.161456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161456 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.137 local terms energy: -212.786409 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -454.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.269699 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.401 local terms energy: -188.490381 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -366.837982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.837982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.837982 (E_RNA) where: Base-Base interactions energy: -199.548 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.303 local terms energy: -166.987579 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -250.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.598707 (E_RNA) where: Base-Base interactions energy: -106.873 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.234 local terms energy: -143.491448 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: 4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -846.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.273538 (E_RNA) where: Base-Base interactions energy: -593.565 where: short stacking energy: -233.186 Base-Backbone interact. energy: -3.560 local terms energy: -249.148193 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -63.054 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -821.594974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.594974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.594974 (E_RNA) where: Base-Base interactions energy: -538.876 where: short stacking energy: -239.471 Base-Backbone interact. energy: -2.961 local terms energy: -279.758242 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -718.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.426199 (E_RNA) where: Base-Base interactions energy: -476.400 where: short stacking energy: -229.154 Base-Backbone interact. energy: -2.229 local terms energy: -239.796613 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -60.810 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -694.995486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.995486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.995486 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.296 local terms energy: -226.764899 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -593.088773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088773 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -161.551 Base-Backbone interact. energy: -1.960 local terms energy: -212.017453 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -572.118937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118937 (E_RNA) where: Base-Base interactions energy: -335.860 where: short stacking energy: -162.591 Base-Backbone interact. energy: -2.093 local terms energy: -234.165425 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -586.333984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333984 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.389 local terms energy: -210.388614 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -37.692 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -426.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.468696 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -122.505 Base-Backbone interact. energy: 4.180 local terms energy: -173.489934 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -348.040289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040289 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.130 local terms energy: -164.660791 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -214.328618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.328618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.328618 (E_RNA) where: Base-Base interactions energy: -83.863 where: short stacking energy: -65.019 Base-Backbone interact. energy: 3.205 local terms energy: -133.670912 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: 5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -868.492383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.492383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.492383 (E_RNA) where: Base-Base interactions energy: -607.863 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.526 local terms energy: -260.103771 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -841.777033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.777033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.777033 (E_RNA) where: Base-Base interactions energy: -576.662 where: short stacking energy: -255.235 Base-Backbone interact. energy: -2.539 local terms energy: -262.575818 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -77.321 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -679.994762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.994762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.994762 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -199.169 Base-Backbone interact. energy: -2.598 local terms energy: -241.021094 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -30.877 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -685.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.637854 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -192.810 Base-Backbone interact. energy: -0.718 local terms energy: -244.310118 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -609.095190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095190 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -178.826 Base-Backbone interact. energy: 6.302 local terms energy: -219.316520 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -35.550 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: 33 Temperature: 1.150000 Total energy: -620.316277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.316277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.316277 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -187.359 Base-Backbone interact. energy: -0.092 local terms energy: -217.467134 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -44.005 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -577.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953329 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -161.852 Base-Backbone interact. energy: -1.615 local terms energy: -213.359604 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -438.226222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.226222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226222 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -141.474 Base-Backbone interact. energy: 3.136 local terms energy: -172.527798 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -353.133657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.133657 (E_RNA) where: Base-Base interactions energy: -197.765 where: short stacking energy: -103.394 Base-Backbone interact. energy: -2.171 local terms energy: -153.197547 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -233.317409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.317409 (E_RNA) where: Base-Base interactions energy: -109.035 where: short stacking energy: -77.657 Base-Backbone interact. energy: 0.227 local terms energy: -124.509608 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 0.293 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: 34 Temperature: 0.900000 Total energy: -859.858648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.858648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.858648 (E_RNA) where: Base-Base interactions energy: -604.130 where: short stacking energy: -253.128 Base-Backbone interact. energy: -0.365 local terms energy: -255.363590 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -829.763375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.763375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.763375 (E_RNA) where: Base-Base interactions energy: -569.486 where: short stacking energy: -250.295 Base-Backbone interact. energy: -1.629 local terms energy: -258.648113 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -707.681249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.681249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.681249 (E_RNA) where: Base-Base interactions energy: -464.526 where: short stacking energy: -199.109 Base-Backbone interact. energy: -2.968 local terms energy: -240.186981 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -663.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027986 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -224.168 Base-Backbone interact. energy: 0.742 local terms energy: -227.143642 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -690.183281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.183281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.183281 (E_RNA) where: Base-Base interactions energy: -457.719 where: short stacking energy: -212.602 Base-Backbone interact. energy: -0.745 local terms energy: -231.718874 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -47.754 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -593.363136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363136 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -175.307 Base-Backbone interact. energy: -1.082 local terms energy: -203.702381 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -568.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201838 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -168.002 Base-Backbone interact. energy: -1.299 local terms energy: -199.185274 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -38.154 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: 34 Temperature: 1.250000 Total energy: -424.277207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.277207 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.565 local terms energy: -171.776500 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -247.916162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.916162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.916162 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.403 local terms energy: -161.952324 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -233.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.512503 (E_RNA) where: Base-Base interactions energy: -101.600 where: short stacking energy: -69.673 Base-Backbone interact. energy: 0.738 local terms energy: -132.650597 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -878.684181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.684181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.684181 (E_RNA) where: Base-Base interactions energy: -611.072 where: short stacking energy: -243.966 Base-Backbone interact. energy: -5.329 local terms energy: -262.282948 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -67.819 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -826.018150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.018150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.018150 (E_RNA) where: Base-Base interactions energy: -558.008 where: short stacking energy: -252.433 Base-Backbone interact. energy: 0.160 local terms energy: -268.170596 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -748.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.195233 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -220.765 Base-Backbone interact. energy: 2.865 local terms energy: -262.898938 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -66.186 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -699.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.200790 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -216.879 Base-Backbone interact. energy: -0.026 local terms energy: -248.811070 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -55.856 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -660.689376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.689376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.689376 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -205.043 Base-Backbone interact. energy: -2.123 local terms energy: -237.253467 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -570.446311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446311 (E_RNA) where: Base-Base interactions energy: -339.460 where: short stacking energy: -187.371 Base-Backbone interact. energy: 0.601 local terms energy: -231.587410 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -560.141618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141618 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -169.210 Base-Backbone interact. energy: -1.442 local terms energy: -199.154466 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -33.985 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -463.837395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.837395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.837395 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.927 local terms energy: -204.344112 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -31.815 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -251.525895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525895 (E_RNA) where: Base-Base interactions energy: -99.417 where: short stacking energy: -87.706 Base-Backbone interact. energy: 1.211 local terms energy: -153.320191 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -6.677 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -224.390982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.390982 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -67.554 Base-Backbone interact. energy: 3.895 local terms energy: -134.593632 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -848.758388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.758388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.758388 (E_RNA) where: Base-Base interactions energy: -584.152 where: short stacking energy: -264.680 Base-Backbone interact. energy: -3.423 local terms energy: -261.183344 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -73.754 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -824.037639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.037639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.037639 (E_RNA) where: Base-Base interactions energy: -570.307 where: short stacking energy: -239.521 Base-Backbone interact. energy: 4.304 local terms energy: -258.034687 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -59.231 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -710.188805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.188805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.188805 (E_RNA) where: Base-Base interactions energy: -476.789 where: short stacking energy: -211.786 Base-Backbone interact. energy: 0.166 local terms energy: -233.565859 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -704.743274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.743274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.743274 (E_RNA) where: Base-Base interactions energy: -473.440 where: short stacking energy: -216.347 Base-Backbone interact. energy: -1.960 local terms energy: -229.343312 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -655.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.355026 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -215.994 Base-Backbone interact. energy: -0.353 local terms energy: -216.197005 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -46.937 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -520.756689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756689 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.650 local terms energy: -190.876394 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -24.693 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: 36 Temperature: 1.200000 Total energy: -566.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612280 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.685 local terms energy: -210.521438 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -451.983535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.983535 (E_RNA) where: Base-Base interactions energy: -272.283 where: short stacking energy: -130.582 Base-Backbone interact. energy: 2.294 local terms energy: -181.994807 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -247.800768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.800768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.800768 (E_RNA) where: Base-Base interactions energy: -88.887 where: short stacking energy: -77.679 Base-Backbone interact. energy: 1.041 local terms energy: -159.954867 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -245.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.836365 (E_RNA) where: Base-Base interactions energy: -100.250 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.011 local terms energy: -145.575595 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: 4.166 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: 37 Temperature: 0.900000 Total energy: -868.088623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.088623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.088623 (E_RNA) where: Base-Base interactions energy: -589.873 where: short stacking energy: -271.676 Base-Backbone interact. energy: -2.991 local terms energy: -275.225124 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -77.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -807.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.623252 (E_RNA) where: Base-Base interactions energy: -550.955 where: short stacking energy: -221.438 Base-Backbone interact. energy: -2.273 local terms energy: -254.395205 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -64.089 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -696.378979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.378979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.378979 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -209.366 Base-Backbone interact. energy: -0.910 local terms energy: -250.903793 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -670.027239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.027239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.027239 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -208.696 Base-Backbone interact. energy: -0.887 local terms energy: -244.026902 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -57.986 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -720.937841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.937841 (E_RNA) where: Base-Base interactions energy: -488.208 where: short stacking energy: -238.526 Base-Backbone interact. energy: -0.403 local terms energy: -232.326718 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -60.672 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -617.649917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.649917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.649917 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.529 local terms energy: -221.399251 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -40.787 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -524.315469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.315469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315469 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -147.859 Base-Backbone interact. energy: 2.199 local terms energy: -192.244077 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -426.783665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.783665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.783665 (E_RNA) where: Base-Base interactions energy: -255.086 where: short stacking energy: -126.979 Base-Backbone interact. energy: 0.365 local terms energy: -172.063329 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -249.206878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.206878 (E_RNA) where: Base-Base interactions energy: -88.723 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.994 local terms energy: -159.490313 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: 8.731 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -227.063924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.063924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.063924 (E_RNA) where: Base-Base interactions energy: -84.365 where: short stacking energy: -74.851 Base-Backbone interact. energy: 0.551 local terms energy: -143.250219 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -858.909726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.909726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.909726 (E_RNA) where: Base-Base interactions energy: -569.170 where: short stacking energy: -252.307 Base-Backbone interact. energy: -2.134 local terms energy: -287.605289 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -793.927682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.927682 (E_RNA) where: Base-Base interactions energy: -565.955 where: short stacking energy: -227.240 Base-Backbone interact. energy: -1.765 local terms energy: -226.208369 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -706.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.235397 (E_RNA) where: Base-Base interactions energy: -462.884 where: short stacking energy: -210.588 Base-Backbone interact. energy: -3.501 local terms energy: -239.851293 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -688.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.367717 (E_RNA) where: Base-Base interactions energy: -463.308 where: short stacking energy: -202.128 Base-Backbone interact. energy: -1.099 local terms energy: -223.960276 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -736.971894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.971894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.971894 (E_RNA) where: Base-Base interactions energy: -483.815 where: short stacking energy: -219.357 Base-Backbone interact. energy: -0.881 local terms energy: -252.275858 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -62.850 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -589.588951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.588951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588951 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -174.829 Base-Backbone interact. energy: 0.608 local terms energy: -203.408736 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -499.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661973 (E_RNA) where: Base-Base interactions energy: -311.330 where: short stacking energy: -151.976 Base-Backbone interact. energy: -1.074 local terms energy: -187.258501 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -419.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.762757 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.305 local terms energy: -153.675187 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -258.054487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.054487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.054487 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.516 local terms energy: -169.097800 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -29.740 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -212.699349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.699349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.699349 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -61.512 Base-Backbone interact. energy: -1.729 local terms energy: -133.185601 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: 10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -859.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.845536 (E_RNA) where: Base-Base interactions energy: -584.699 where: short stacking energy: -246.062 Base-Backbone interact. energy: 0.863 local terms energy: -276.009667 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -802.346059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.346059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.346059 (E_RNA) where: Base-Base interactions energy: -567.119 where: short stacking energy: -218.627 Base-Backbone interact. energy: -1.841 local terms energy: -233.385948 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -697.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.826128 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -216.655 Base-Backbone interact. energy: -0.947 local terms energy: -235.296738 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -53.722 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -762.722888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.722888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.722888 (E_RNA) where: Base-Base interactions energy: -518.536 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.869 local terms energy: -243.317717 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -705.233179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.233179 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.819 local terms energy: -229.004477 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -596.035187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035187 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -176.849 Base-Backbone interact. energy: 2.399 local terms energy: -216.782865 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -515.197160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.197160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197160 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -167.084 Base-Backbone interact. energy: -1.559 local terms energy: -189.231947 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -27.521 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: 39 Temperature: 1.250000 Total energy: -420.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003617 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -119.652 Base-Backbone interact. energy: -1.690 local terms energy: -175.290326 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -17.283 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -241.400241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.400241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400241 (E_RNA) where: Base-Base interactions energy: -102.623 where: short stacking energy: -77.052 Base-Backbone interact. energy: 0.536 local terms energy: -139.313339 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -277.430954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.430954 (E_RNA) where: Base-Base interactions energy: -133.444 where: short stacking energy: -98.801 Base-Backbone interact. energy: -1.176 local terms energy: -142.810806 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -820.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.390249 (E_RNA) where: Base-Base interactions energy: -555.260 where: short stacking energy: -238.892 Base-Backbone interact. energy: -0.963 local terms energy: -264.167425 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -39.181 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -851.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.878941 (E_RNA) where: Base-Base interactions energy: -600.631 where: short stacking energy: -261.401 Base-Backbone interact. energy: -1.609 local terms energy: -249.639040 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -806.245496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.245496 (E_RNA) where: Base-Base interactions energy: -552.398 where: short stacking energy: -246.141 Base-Backbone interact. energy: -0.088 local terms energy: -253.758937 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -663.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.504258 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -193.742 Base-Backbone interact. energy: -2.031 local terms energy: -221.060929 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -699.286659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.286659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.286659 (E_RNA) where: Base-Base interactions energy: -474.066 where: short stacking energy: -203.898 Base-Backbone interact. energy: 1.053 local terms energy: -226.274406 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -634.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401386 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.595 local terms energy: -216.383390 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -442.502669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.502669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.502669 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.256 local terms energy: -175.658831 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -477.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.994111 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -133.874 Base-Backbone interact. energy: -1.133 local terms energy: -174.424071 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -303.277343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.277343 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -89.032 Base-Backbone interact. energy: 2.351 local terms energy: -170.189279 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -10.087 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -232.027849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.027849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.027849 (E_RNA) where: Base-Base interactions energy: -86.097 where: short stacking energy: -55.041 Base-Backbone interact. energy: -1.234 local terms energy: -144.696714 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: 7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -812.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.118957 (E_RNA) where: Base-Base interactions energy: -563.353 where: short stacking energy: -223.807 Base-Backbone interact. energy: -2.152 local terms energy: -246.614088 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -849.478486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.478486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.478486 (E_RNA) where: Base-Base interactions energy: -584.596 where: short stacking energy: -249.199 Base-Backbone interact. energy: 1.603 local terms energy: -266.485594 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -40.784 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -791.355985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.355985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.355985 (E_RNA) where: Base-Base interactions energy: -526.867 where: short stacking energy: -238.615 Base-Backbone interact. energy: -1.111 local terms energy: -263.378819 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -699.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.932782 (E_RNA) where: Base-Base interactions energy: -473.721 where: short stacking energy: -196.439 Base-Backbone interact. energy: 1.765 local terms energy: -227.977300 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -52.319 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -639.884513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.884513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.884513 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.861 local terms energy: -228.970269 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -650.639430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.639430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639430 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -199.716 Base-Backbone interact. energy: -1.720 local terms energy: -224.911562 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -414.444115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.444115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.444115 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -125.107 Base-Backbone interact. energy: 0.983 local terms energy: -176.970559 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -461.672140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.672140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.672140 (E_RNA) where: Base-Base interactions energy: -304.709 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.034 local terms energy: -156.929123 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -303.004287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.004287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.004287 (E_RNA) where: Base-Base interactions energy: -140.885 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.801 local terms energy: -161.318304 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -235.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.759552 (E_RNA) where: Base-Base interactions energy: -89.704 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.844 local terms energy: -145.211960 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -858.923962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.923962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.923962 (E_RNA) where: Base-Base interactions energy: -582.826 where: short stacking energy: -268.504 Base-Backbone interact. energy: -1.728 local terms energy: -274.369450 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -806.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.871638 (E_RNA) where: Base-Base interactions energy: -558.629 where: short stacking energy: -233.223 Base-Backbone interact. energy: -2.121 local terms energy: -246.121385 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -790.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.227901 (E_RNA) where: Base-Base interactions energy: -519.984 where: short stacking energy: -235.468 Base-Backbone interact. energy: -0.014 local terms energy: -270.229210 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -709.226742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.226742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.226742 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.871 local terms energy: -241.165794 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -37.077 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -600.889432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889432 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.695 local terms energy: -207.749505 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -631.623134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.623134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.623134 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -207.064 Base-Backbone interact. energy: -0.462 local terms energy: -229.735544 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -475.945461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.945461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945461 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.857 local terms energy: -176.277409 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -30.653 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: 42 Temperature: 1.250000 Total energy: -378.065852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.065852 (E_RNA) where: Base-Base interactions energy: -205.016 where: short stacking energy: -114.960 Base-Backbone interact. energy: -1.322 local terms energy: -171.727820 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -312.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.650245 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -99.539 Base-Backbone interact. energy: -0.107 local terms energy: -140.180262 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -232.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373078 (E_RNA) where: Base-Base interactions energy: -76.849 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.044 local terms energy: -155.480031 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 3.070 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: 43 Temperature: 0.900000 Total energy: -853.565007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.565007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.565007 (E_RNA) where: Base-Base interactions energy: -581.181 where: short stacking energy: -252.111 Base-Backbone interact. energy: -2.098 local terms energy: -270.286102 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -65.461 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -808.956676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.956676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.956676 (E_RNA) where: Base-Base interactions energy: -552.983 where: short stacking energy: -222.990 Base-Backbone interact. energy: -1.721 local terms energy: -254.252751 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -778.564345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.564345 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -234.281 Base-Backbone interact. energy: 2.114 local terms energy: -253.646543 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -707.276021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.276021 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -215.024 Base-Backbone interact. energy: 0.367 local terms energy: -247.000063 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -61.639 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -633.400495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.400495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400495 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -187.399 Base-Backbone interact. energy: -2.787 local terms energy: -219.462105 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -620.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.918835 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.595 local terms energy: -238.119564 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.104791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.104791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.104791 (E_RNA) where: Base-Base interactions energy: -282.047 where: short stacking energy: -147.360 Base-Backbone interact. energy: 0.694 local terms energy: -184.752156 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -25.502 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -401.080931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.080931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.080931 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -110.860 Base-Backbone interact. energy: 1.856 local terms energy: -173.912812 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -307.504961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.504961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.504961 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -98.867 Base-Backbone interact. energy: -1.260 local terms energy: -147.448749 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -224.817566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.817566 (E_RNA) where: Base-Base interactions energy: -80.442 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.504 local terms energy: -143.871963 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -881.271571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.271571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.271571 (E_RNA) where: Base-Base interactions energy: -605.997 where: short stacking energy: -271.619 Base-Backbone interact. energy: -0.661 local terms energy: -274.613372 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -69.691 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: 44 Temperature: 0.950000 Total energy: -787.856778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.856778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856778 (E_RNA) where: Base-Base interactions energy: -539.229 where: short stacking energy: -194.055 Base-Backbone interact. energy: -0.852 local terms energy: -247.776502 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -62.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -753.302327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.302327 (E_RNA) where: Base-Base interactions energy: -501.299 where: short stacking energy: -223.622 Base-Backbone interact. energy: -2.043 local terms energy: -249.960752 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -767.422222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.422222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.422222 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -225.671 Base-Backbone interact. energy: -1.148 local terms energy: -251.781468 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -637.256992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.256992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.256992 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -214.631 Base-Backbone interact. energy: -1.040 local terms energy: -229.539925 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -620.513330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.513330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.513330 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.919 local terms energy: -221.056378 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -464.120310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120310 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -135.265 Base-Backbone interact. energy: 1.283 local terms energy: -191.183018 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.057136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.057136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.057136 (E_RNA) where: Base-Base interactions energy: -238.039 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.763 local terms energy: -172.254504 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -28.813 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -299.391194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.391194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.391194 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -92.486 Base-Backbone interact. energy: 0.795 local terms energy: -150.221911 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -0.917 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -223.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.728028 (E_RNA) where: Base-Base interactions energy: -84.611 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.833 local terms energy: -138.283984 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -872.970743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.970743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.970743 (E_RNA) where: Base-Base interactions energy: -600.553 where: short stacking energy: -249.907 Base-Backbone interact. energy: 1.984 local terms energy: -274.400755 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -813.211379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.211379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.211379 (E_RNA) where: Base-Base interactions energy: -557.929 where: short stacking energy: -227.247 Base-Backbone interact. energy: -2.369 local terms energy: -252.913552 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -765.065271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.065271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.065271 (E_RNA) where: Base-Base interactions energy: -537.595 where: short stacking energy: -197.454 Base-Backbone interact. energy: 0.193 local terms energy: -227.662803 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -51.341 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -764.572843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.572843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.572843 (E_RNA) where: Base-Base interactions energy: -523.309 where: short stacking energy: -222.874 Base-Backbone interact. energy: -2.541 local terms energy: -238.723576 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -623.827712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.827712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827712 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -211.776 Base-Backbone interact. energy: -1.171 local terms energy: -231.643075 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -617.675683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.675683 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.551 local terms energy: -215.609279 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -19.470 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -498.126722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126722 (E_RNA) where: Base-Base interactions energy: -309.087 where: short stacking energy: -153.261 Base-Backbone interact. energy: -1.598 local terms energy: -187.441196 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -371.245850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.245850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.245850 (E_RNA) where: Base-Base interactions energy: -195.249 where: short stacking energy: -110.104 Base-Backbone interact. energy: -1.204 local terms energy: -174.792193 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -301.914204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.914204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.914204 (E_RNA) where: Base-Base interactions energy: -141.716 where: short stacking energy: -77.960 Base-Backbone interact. energy: 0.972 local terms energy: -161.170271 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -228.086492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.086492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.086492 (E_RNA) where: Base-Base interactions energy: -80.408 where: short stacking energy: -56.353 Base-Backbone interact. energy: -1.005 local terms energy: -146.673349 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -877.930359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.930359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.930359 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -278.589 Base-Backbone interact. energy: -2.944 local terms energy: -281.594342 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -74.420 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -797.680008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.680008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.680008 (E_RNA) where: Base-Base interactions energy: -539.806 where: short stacking energy: -230.624 Base-Backbone interact. energy: 0.579 local terms energy: -258.452641 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -762.858198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.858198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.858198 (E_RNA) where: Base-Base interactions energy: -514.844 where: short stacking energy: -218.176 Base-Backbone interact. energy: -1.685 local terms energy: -246.328537 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -718.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.568309 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -203.463 Base-Backbone interact. energy: 0.414 local terms energy: -232.349438 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -625.208048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.208048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208048 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -202.522 Base-Backbone interact. energy: -0.742 local terms energy: -221.457272 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -42.720 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -604.203854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203854 (E_RNA) where: Base-Base interactions energy: -383.238 where: short stacking energy: -181.819 Base-Backbone interact. energy: 1.077 local terms energy: -222.043643 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -511.039485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.039485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.039485 (E_RNA) where: Base-Base interactions energy: -325.383 where: short stacking energy: -147.410 Base-Backbone interact. energy: -1.079 local terms energy: -184.577919 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -371.930566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.930566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.930566 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.109 local terms energy: -171.366374 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -353.960814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.960814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.960814 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -125.951 Base-Backbone interact. energy: 0.748 local terms energy: -155.633559 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -19.183 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -223.169324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.169324 (E_RNA) where: Base-Base interactions energy: -89.756 where: short stacking energy: -69.018 Base-Backbone interact. energy: -0.955 local terms energy: -132.458173 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: 1.823 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: 47 Temperature: 0.900000 Total energy: -848.828735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.828735 (E_RNA) where: Base-Base interactions energy: -572.264 where: short stacking energy: -242.177 Base-Backbone interact. energy: -3.382 local terms energy: -273.183486 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -69.468 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -799.245698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.245698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.245698 (E_RNA) where: Base-Base interactions energy: -560.759 where: short stacking energy: -227.178 Base-Backbone interact. energy: -0.995 local terms energy: -237.491849 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -736.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.067145 (E_RNA) where: Base-Base interactions energy: -501.641 where: short stacking energy: -207.710 Base-Backbone interact. energy: -1.963 local terms energy: -232.463223 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -53.967 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -746.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.159842 (E_RNA) where: Base-Base interactions energy: -509.845 where: short stacking energy: -204.245 Base-Backbone interact. energy: -1.564 local terms energy: -234.750490 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -52.370 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -621.305868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.305868 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -181.399 Base-Backbone interact. energy: -1.928 local terms energy: -220.795839 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -36.415 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -638.974170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.974170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.974170 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -194.101 Base-Backbone interact. energy: -2.074 local terms energy: -215.252398 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -26.619 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -547.437081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.437081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437081 (E_RNA) where: Base-Base interactions energy: -347.484 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.552 local terms energy: -199.401872 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -368.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.576267 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.607 local terms energy: -174.117018 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -388.382360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382360 (E_RNA) where: Base-Base interactions energy: -201.003 where: short stacking energy: -116.259 Base-Backbone interact. energy: 0.772 local terms energy: -188.151230 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -241.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.407207 (E_RNA) where: Base-Base interactions energy: -111.187 where: short stacking energy: -83.648 Base-Backbone interact. energy: 1.635 local terms energy: -131.855619 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: 3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -855.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.428567 (E_RNA) where: Base-Base interactions energy: -601.138 where: short stacking energy: -251.180 Base-Backbone interact. energy: -2.941 local terms energy: -251.349056 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -68.969 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -778.416155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.416155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.416155 (E_RNA) where: Base-Base interactions energy: -532.702 where: short stacking energy: -222.804 Base-Backbone interact. energy: -0.563 local terms energy: -245.151386 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -794.659790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.659790 (E_RNA) where: Base-Base interactions energy: -534.861 where: short stacking energy: -253.175 Base-Backbone interact. energy: -0.144 local terms energy: -259.655160 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -741.597905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.597905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.597905 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -210.777 Base-Backbone interact. energy: 2.142 local terms energy: -221.366822 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -58.593 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: 48 Temperature: 1.100000 Total energy: -657.396426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.396426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.396426 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -205.217 Base-Backbone interact. energy: -1.113 local terms energy: -220.725764 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -620.076349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.076349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.076349 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.377 local terms energy: -234.236748 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -523.038744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038744 (E_RNA) where: Base-Base interactions energy: -324.880 where: short stacking energy: -153.609 Base-Backbone interact. energy: 0.696 local terms energy: -198.854327 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -336.137720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137720 (E_RNA) where: Base-Base interactions energy: -163.649 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.550 local terms energy: -171.938308 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -17.128 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -332.358918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.358918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.358918 (E_RNA) where: Base-Base interactions energy: -172.043 where: short stacking energy: -99.434 Base-Backbone interact. energy: 2.685 local terms energy: -163.001007 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -232.721534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.721534 (E_RNA) where: Base-Base interactions energy: -105.680 where: short stacking energy: -76.856 Base-Backbone interact. energy: 0.757 local terms energy: -127.798118 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -852.348229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.348229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.348229 (E_RNA) where: Base-Base interactions energy: -588.969 where: short stacking energy: -242.750 Base-Backbone interact. energy: -3.112 local terms energy: -260.267070 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -62.820 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -797.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.159295 (E_RNA) where: Base-Base interactions energy: -539.833 where: short stacking energy: -225.934 Base-Backbone interact. energy: -0.531 local terms energy: -256.795287 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -769.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202803 (E_RNA) where: Base-Base interactions energy: -514.496 where: short stacking energy: -218.165 Base-Backbone interact. energy: -0.373 local terms energy: -254.333754 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -755.705503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.705503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.705503 (E_RNA) where: Base-Base interactions energy: -514.557 where: short stacking energy: -215.674 Base-Backbone interact. energy: 0.079 local terms energy: -241.227325 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -35.757 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -638.196717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.196717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.196717 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -193.979 Base-Backbone interact. energy: 0.020 local terms energy: -230.839930 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -44.102 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -619.277590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.277590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.277590 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -189.814 Base-Backbone interact. energy: -2.624 local terms energy: -219.843072 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -26.656 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -501.359856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359856 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -145.207 Base-Backbone interact. energy: 3.705 local terms energy: -186.060412 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -30.015 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -350.904886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.904886 (E_RNA) where: Base-Base interactions energy: -187.620 where: short stacking energy: -113.095 Base-Backbone interact. energy: 2.106 local terms energy: -165.391220 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -299.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410893 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -88.528 Base-Backbone interact. energy: 0.696 local terms energy: -155.200289 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -226.901828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.901828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.901828 (E_RNA) where: Base-Base interactions energy: -92.878 where: short stacking energy: -61.626 Base-Backbone interact. energy: -1.493 local terms energy: -132.531445 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: 7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -858.925563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.925563 (E_RNA) where: Base-Base interactions energy: -600.782 where: short stacking energy: -262.829 Base-Backbone interact. energy: -2.066 local terms energy: -256.077075 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -70.277 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -800.706046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.706046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.706046 (E_RNA) where: Base-Base interactions energy: -541.321 where: short stacking energy: -214.274 Base-Backbone interact. energy: -0.263 local terms energy: -259.122086 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -65.373 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -785.445760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.445760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.445760 (E_RNA) where: Base-Base interactions energy: -540.789 where: short stacking energy: -235.471 Base-Backbone interact. energy: -0.874 local terms energy: -243.782765 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -56.869 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -746.588296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.588296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.588296 (E_RNA) where: Base-Base interactions energy: -515.464 where: short stacking energy: -200.129 Base-Backbone interact. energy: 0.656 local terms energy: -231.780088 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -660.375696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.375696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.375696 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -195.391 Base-Backbone interact. energy: -0.823 local terms energy: -229.437818 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -45.795 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -631.279754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.279754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.279754 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -207.395 Base-Backbone interact. energy: 0.037 local terms energy: -216.525326 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -51.844 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -513.235186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235186 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.775 local terms energy: -179.088825 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -361.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.243712 (E_RNA) where: Base-Base interactions energy: -185.577 where: short stacking energy: -110.010 Base-Backbone interact. energy: -1.640 local terms energy: -174.026986 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -327.827929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.827929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.827929 (E_RNA) where: Base-Base interactions energy: -157.207 where: short stacking energy: -97.900 Base-Backbone interact. energy: 1.210 local terms energy: -171.831314 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -240.464042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464042 (E_RNA) where: Base-Base interactions energy: -99.738 where: short stacking energy: -77.680 Base-Backbone interact. energy: -2.687 local terms energy: -138.038270 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: 8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -851.614591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.614591 (E_RNA) where: Base-Base interactions energy: -585.838 where: short stacking energy: -245.356 Base-Backbone interact. energy: -1.994 local terms energy: -263.782910 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -815.589456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.589456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.589456 (E_RNA) where: Base-Base interactions energy: -540.336 where: short stacking energy: -244.403 Base-Backbone interact. energy: -3.123 local terms energy: -272.130367 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -743.784939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.784939 (E_RNA) where: Base-Base interactions energy: -526.612 where: short stacking energy: -205.426 Base-Backbone interact. energy: -0.484 local terms energy: -216.689291 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -722.555749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.555749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.555749 (E_RNA) where: Base-Base interactions energy: -469.987 where: short stacking energy: -192.364 Base-Backbone interact. energy: -0.757 local terms energy: -251.811978 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -61.523 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: 51 Temperature: 1.100000 Total energy: -642.527232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.527232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.527232 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.774 local terms energy: -240.545111 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -47.787 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -628.469569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.469569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.469569 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -190.565 Base-Backbone interact. energy: -0.344 local terms energy: -217.075473 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.938 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -519.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544319 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -141.759 Base-Backbone interact. energy: -1.380 local terms energy: -195.825794 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -20.125 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: 51 Temperature: 1.250000 Total energy: -388.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.211885 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.644 local terms energy: -162.209197 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -364.986888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.986888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.986888 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -108.942 Base-Backbone interact. energy: -1.350 local terms energy: -166.150709 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -244.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.159468 (E_RNA) where: Base-Base interactions energy: -98.244 where: short stacking energy: -55.871 Base-Backbone interact. energy: -2.833 local terms energy: -143.082762 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: 9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -866.954916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.954916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.954916 (E_RNA) where: Base-Base interactions energy: -599.644 where: short stacking energy: -256.149 Base-Backbone interact. energy: -3.304 local terms energy: -264.007182 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -67.829 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -808.918737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.918737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.918737 (E_RNA) where: Base-Base interactions energy: -547.837 where: short stacking energy: -223.422 Base-Backbone interact. energy: -0.768 local terms energy: -260.313906 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -58.356 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -735.741056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.741056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.741056 (E_RNA) where: Base-Base interactions energy: -499.242 where: short stacking energy: -195.074 Base-Backbone interact. energy: -0.442 local terms energy: -236.057274 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -718.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.382506 (E_RNA) where: Base-Base interactions energy: -480.287 where: short stacking energy: -198.254 Base-Backbone interact. energy: -0.550 local terms energy: -237.546356 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -56.601 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -639.618957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.618957 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -184.287 Base-Backbone interact. energy: 1.171 local terms energy: -227.651959 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -637.347155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.347155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.347155 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -187.151 Base-Backbone interact. energy: -0.390 local terms energy: -212.163333 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -526.831988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831988 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -156.625 Base-Backbone interact. energy: 0.293 local terms energy: -190.066488 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -395.429624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429624 (E_RNA) where: Base-Base interactions energy: -228.242 where: short stacking energy: -120.829 Base-Backbone interact. energy: -1.682 local terms energy: -165.505871 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -384.666750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666750 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -97.560 Base-Backbone interact. energy: -1.077 local terms energy: -178.861015 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -224.390817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.390817 (E_RNA) where: Base-Base interactions energy: -89.199 where: short stacking energy: -59.426 Base-Backbone interact. energy: 1.214 local terms energy: -136.405520 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: 5.992 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: 53 Temperature: 0.900000 Total energy: -860.040034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.040034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.040034 (E_RNA) where: Base-Base interactions energy: -599.968 where: short stacking energy: -264.067 Base-Backbone interact. energy: -0.565 local terms energy: -259.507548 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -785.930446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.930446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.930446 (E_RNA) where: Base-Base interactions energy: -535.501 where: short stacking energy: -252.004 Base-Backbone interact. energy: 1.577 local terms energy: -252.007261 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -759.730928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.730928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.730928 (E_RNA) where: Base-Base interactions energy: -508.087 where: short stacking energy: -222.348 Base-Backbone interact. energy: -1.096 local terms energy: -250.548364 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -57.204 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -755.964867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.964867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.964867 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -226.523 Base-Backbone interact. energy: 2.598 local terms energy: -237.536591 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -59.745 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -669.430623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.430623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430623 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -199.117 Base-Backbone interact. energy: -0.791 local terms energy: -244.688867 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -599.991600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991600 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -164.618 Base-Backbone interact. energy: -1.202 local terms energy: -210.956810 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -39.358 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -517.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282196 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -141.869 Base-Backbone interact. energy: 1.196 local terms energy: -199.587395 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -360.033624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033624 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -111.100 Base-Backbone interact. energy: -1.044 local terms energy: -174.546036 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -395.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784233 (E_RNA) where: Base-Base interactions energy: -209.925 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.947 local terms energy: -184.912247 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -215.453025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453025 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -59.216 Base-Backbone interact. energy: 0.230 local terms energy: -147.883212 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: 7.902 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: 54 Temperature: 0.900000 Total energy: -859.846423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.846423 (E_RNA) where: Base-Base interactions energy: -577.407 where: short stacking energy: -246.050 Base-Backbone interact. energy: -4.259 local terms energy: -278.179569 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -804.552760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.552760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.552760 (E_RNA) where: Base-Base interactions energy: -539.231 where: short stacking energy: -251.380 Base-Backbone interact. energy: -1.078 local terms energy: -264.244007 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -69.250 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -740.889436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.889436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.889436 (E_RNA) where: Base-Base interactions energy: -501.307 where: short stacking energy: -222.223 Base-Backbone interact. energy: -1.207 local terms energy: -238.375476 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -744.818268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.818268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.818268 (E_RNA) where: Base-Base interactions energy: -509.496 where: short stacking energy: -220.036 Base-Backbone interact. energy: -0.884 local terms energy: -234.438564 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -636.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.061208 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -197.793 Base-Backbone interact. energy: 0.298 local terms energy: -225.999049 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -603.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909891 (E_RNA) where: Base-Base interactions energy: -380.800 where: short stacking energy: -164.498 Base-Backbone interact. energy: 0.107 local terms energy: -223.217299 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -41.935 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -545.863855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863855 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -142.684 Base-Backbone interact. energy: -2.237 local terms energy: -198.531801 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -330.624104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624104 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -93.674 Base-Backbone interact. energy: 1.155 local terms energy: -160.617361 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -7.883 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -342.293613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.293613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.293613 (E_RNA) where: Base-Base interactions energy: -180.652 where: short stacking energy: -87.656 Base-Backbone interact. energy: 0.044 local terms energy: -161.685543 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -235.938300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938300 (E_RNA) where: Base-Base interactions energy: -97.509 where: short stacking energy: -83.766 Base-Backbone interact. energy: -1.289 local terms energy: -137.140057 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -870.513578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.513578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.513578 (E_RNA) where: Base-Base interactions energy: -596.227 where: short stacking energy: -260.639 Base-Backbone interact. energy: -2.557 local terms energy: -271.730264 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -72.924 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -791.233470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.233470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.233470 (E_RNA) where: Base-Base interactions energy: -542.809 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.386 local terms energy: -248.038152 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -68.727 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: 55 Temperature: 1.000000 Total energy: -768.875492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.875492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.875492 (E_RNA) where: Base-Base interactions energy: -521.014 where: short stacking energy: -242.851 Base-Backbone interact. energy: -1.482 local terms energy: -246.379810 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -67.939 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -744.174819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.174819 (E_RNA) where: Base-Base interactions energy: -513.795 where: short stacking energy: -218.443 Base-Backbone interact. energy: -0.389 local terms energy: -229.990725 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -647.487933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.487933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.487933 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -185.414 Base-Backbone interact. energy: 0.534 local terms energy: -229.140802 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -50.443 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -599.347742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347742 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.996 local terms energy: -211.632225 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -563.046584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046584 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.032 local terms energy: -180.298440 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -37.295 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -383.607785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607785 (E_RNA) where: Base-Base interactions energy: -212.917 where: short stacking energy: -135.016 Base-Backbone interact. energy: -1.676 local terms energy: -169.014260 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -305.537729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.537729 (E_RNA) where: Base-Base interactions energy: -161.802 where: short stacking energy: -93.499 Base-Backbone interact. energy: -1.454 local terms energy: -142.282348 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -225.691179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.691179 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -76.630 Base-Backbone interact. energy: 2.237 local terms energy: -146.545103 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -14.084 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: 56 Temperature: 0.900000 Total energy: -875.847095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.847095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.847095 (E_RNA) where: Base-Base interactions energy: -587.374 where: short stacking energy: -268.310 Base-Backbone interact. energy: 1.297 local terms energy: -289.770394 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -71.739 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -810.350513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.350513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.350513 (E_RNA) where: Base-Base interactions energy: -556.833 where: short stacking energy: -255.133 Base-Backbone interact. energy: -1.515 local terms energy: -252.002780 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -76.439 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -787.922686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.922686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.922686 (E_RNA) where: Base-Base interactions energy: -539.041 where: short stacking energy: -240.688 Base-Backbone interact. energy: -0.533 local terms energy: -248.347903 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -58.250 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -721.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.050207 (E_RNA) where: Base-Base interactions energy: -492.104 where: short stacking energy: -213.079 Base-Backbone interact. energy: -1.020 local terms energy: -227.926867 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -65.901 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -669.724563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.724563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.724563 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -201.000 Base-Backbone interact. energy: -4.027 local terms energy: -219.182728 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -48.032 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -605.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712756 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -181.908 Base-Backbone interact. energy: -0.489 local terms energy: -212.688201 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -36.587 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -574.367882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367882 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.727 local terms energy: -196.830168 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -382.951981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.951981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.951981 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.485 local terms energy: -164.919432 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -318.723027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.723027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723027 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -89.356 Base-Backbone interact. energy: -1.208 local terms energy: -154.931132 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -245.939369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.939369 (E_RNA) where: Base-Base interactions energy: -107.696 where: short stacking energy: -85.132 Base-Backbone interact. energy: 3.566 local terms energy: -141.809625 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -1.853 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -860.643150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.643150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.643150 (E_RNA) where: Base-Base interactions energy: -584.402 where: short stacking energy: -266.480 Base-Backbone interact. energy: -1.659 local terms energy: -274.581798 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -825.686987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.686987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.686987 (E_RNA) where: Base-Base interactions energy: -566.362 where: short stacking energy: -267.581 Base-Backbone interact. energy: -0.207 local terms energy: -259.117484 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -748.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.803369 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -231.903 Base-Backbone interact. energy: -1.569 local terms energy: -254.275103 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -735.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.458423 (E_RNA) where: Base-Base interactions energy: -498.689 where: short stacking energy: -217.933 Base-Backbone interact. energy: -0.562 local terms energy: -236.208327 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -61.647 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -648.888970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.888970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.888970 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -213.786 Base-Backbone interact. energy: -3.141 local terms energy: -217.995517 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -622.225437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.225437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.225437 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -188.380 Base-Backbone interact. energy: -0.844 local terms energy: -232.704982 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -55.024 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -532.276623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276623 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -151.789 Base-Backbone interact. energy: -1.864 local terms energy: -191.032024 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -41.907 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: 57 Temperature: 1.250000 Total energy: -379.753679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.753679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753679 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -99.778 Base-Backbone interact. energy: 0.652 local terms energy: -172.206933 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -321.830049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.830049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.830049 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -100.616 Base-Backbone interact. energy: -1.674 local terms energy: -170.429928 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -271.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645431 (E_RNA) where: Base-Base interactions energy: -117.258 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.651 local terms energy: -153.736842 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -846.585782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.585782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.585782 (E_RNA) where: Base-Base interactions energy: -579.805 where: short stacking energy: -259.992 Base-Backbone interact. energy: 0.101 local terms energy: -266.881509 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -812.892043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.892043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.892043 (E_RNA) where: Base-Base interactions energy: -556.295 where: short stacking energy: -248.387 Base-Backbone interact. energy: -1.344 local terms energy: -255.253644 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -65.119 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -737.578671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.578671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.578671 (E_RNA) where: Base-Base interactions energy: -502.145 where: short stacking energy: -220.281 Base-Backbone interact. energy: -1.817 local terms energy: -233.617148 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -32.623 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -727.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.102112 (E_RNA) where: Base-Base interactions energy: -497.169 where: short stacking energy: -202.330 Base-Backbone interact. energy: -0.888 local terms energy: -229.044837 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.282 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -664.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.878915 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.750 local terms energy: -223.702635 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -661.249706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.249706 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -208.720 Base-Backbone interact. energy: -1.078 local terms energy: -226.852290 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -486.968298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968298 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.145 local terms energy: -178.091140 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -399.778534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.778534 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -122.139 Base-Backbone interact. energy: 0.029 local terms energy: -178.258115 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -17.948 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -292.333689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.333689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.333689 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -95.983 Base-Backbone interact. energy: -1.476 local terms energy: -145.667136 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -224.161775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.161775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.161775 (E_RNA) where: Base-Base interactions energy: -74.188 where: short stacking energy: -58.143 Base-Backbone interact. energy: -3.340 local terms energy: -146.633412 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: 8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -869.769577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.769577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.769577 (E_RNA) where: Base-Base interactions energy: -588.049 where: short stacking energy: -273.758 Base-Backbone interact. energy: -1.114 local terms energy: -280.607495 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -69.190 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -790.039491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.039491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.039491 (E_RNA) where: Base-Base interactions energy: -519.008 where: short stacking energy: -246.641 Base-Backbone interact. energy: -0.077 local terms energy: -270.955238 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -760.357803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.357803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.357803 (E_RNA) where: Base-Base interactions energy: -519.436 where: short stacking energy: -244.595 Base-Backbone interact. energy: -0.572 local terms energy: -240.350064 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -719.805576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.805576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.805576 (E_RNA) where: Base-Base interactions energy: -480.931 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.282 local terms energy: -238.591675 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -57.449 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -628.164880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.164880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164880 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.353 local terms energy: -232.409714 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -49.360 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -683.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.171645 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -209.048 Base-Backbone interact. energy: -0.678 local terms energy: -230.756445 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -52.506 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -510.264619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.264619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264619 (E_RNA) where: Base-Base interactions energy: -315.946 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.692 local terms energy: -193.627297 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -351.940894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.940894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.940894 (E_RNA) where: Base-Base interactions energy: -176.243 where: short stacking energy: -114.266 Base-Backbone interact. energy: -1.920 local terms energy: -173.777226 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -14.394 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -393.417992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.417992 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -111.218 Base-Backbone interact. energy: -1.169 local terms energy: -170.286325 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -227.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.291121 (E_RNA) where: Base-Base interactions energy: -80.693 where: short stacking energy: -65.958 Base-Backbone interact. energy: 0.280 local terms energy: -146.878590 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: 9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -876.412128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.412128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.412128 (E_RNA) where: Base-Base interactions energy: -599.627 where: short stacking energy: -276.747 Base-Backbone interact. energy: -2.260 local terms energy: -274.525555 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -821.273729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.273729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.273729 (E_RNA) where: Base-Base interactions energy: -553.823 where: short stacking energy: -241.142 Base-Backbone interact. energy: -0.548 local terms energy: -266.902472 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -765.896231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.896231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.896231 (E_RNA) where: Base-Base interactions energy: -535.390 where: short stacking energy: -223.812 Base-Backbone interact. energy: -0.619 local terms energy: -229.886958 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -59.019 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -707.784522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.784522 (E_RNA) where: Base-Base interactions energy: -474.853 where: short stacking energy: -216.656 Base-Backbone interact. energy: 1.014 local terms energy: -233.945156 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -56.259 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -696.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.352669 (E_RNA) where: Base-Base interactions energy: -465.603 where: short stacking energy: -182.541 Base-Backbone interact. energy: -1.509 local terms energy: -229.240721 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -609.344751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.344751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344751 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -196.457 Base-Backbone interact. energy: 1.252 local terms energy: -208.231331 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -490.038231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.038231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.038231 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.946 local terms energy: -205.593551 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -333.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.590914 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -101.095 Base-Backbone interact. energy: 1.403 local terms energy: -178.200625 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -352.321749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.321749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.321749 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.331 local terms energy: -152.940165 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -266.104465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.104465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.104465 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -75.309 Base-Backbone interact. energy: -1.922 local terms energy: -157.434668 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -854.434142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.434142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.434142 (E_RNA) where: Base-Base interactions energy: -568.787 where: short stacking energy: -251.895 Base-Backbone interact. energy: 0.629 local terms energy: -286.276477 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -72.974 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -806.789530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.789530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.789530 (E_RNA) where: Base-Base interactions energy: -539.194 where: short stacking energy: -241.411 Base-Backbone interact. energy: -2.533 local terms energy: -265.061960 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -67.329 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -796.700003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.700003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.700003 (E_RNA) where: Base-Base interactions energy: -541.583 where: short stacking energy: -210.949 Base-Backbone interact. energy: -0.873 local terms energy: -254.244224 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -59.745 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -719.815308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.815308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.815308 (E_RNA) where: Base-Base interactions energy: -485.333 where: short stacking energy: -212.425 Base-Backbone interact. energy: -0.879 local terms energy: -233.603113 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -751.772764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.772764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.772764 (E_RNA) where: Base-Base interactions energy: -509.381 where: short stacking energy: -237.951 Base-Backbone interact. energy: 0.391 local terms energy: -242.782469 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -596.615407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615407 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -166.712 Base-Backbone interact. energy: -2.705 local terms energy: -208.834919 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -494.818379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.818379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818379 (E_RNA) where: Base-Base interactions energy: -301.325 where: short stacking energy: -156.971 Base-Backbone interact. energy: -2.968 local terms energy: -190.526093 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -333.938525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938525 (E_RNA) where: Base-Base interactions energy: -164.566 where: short stacking energy: -89.164 Base-Backbone interact. energy: -1.261 local terms energy: -168.111082 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: 6.976 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -346.933790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.933790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.933790 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.470 local terms energy: -161.438251 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -231.898174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.898174 (E_RNA) where: Base-Base interactions energy: -99.891 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.826 local terms energy: -131.181169 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -862.026183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.026183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.026183 (E_RNA) where: Base-Base interactions energy: -597.858 where: short stacking energy: -246.943 Base-Backbone interact. energy: 1.222 local terms energy: -265.390144 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -807.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.678805 (E_RNA) where: Base-Base interactions energy: -542.885 where: short stacking energy: -247.042 Base-Backbone interact. energy: -0.925 local terms energy: -263.869331 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -797.999978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.999978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.999978 (E_RNA) where: Base-Base interactions energy: -557.917 where: short stacking energy: -218.902 Base-Backbone interact. energy: -0.951 local terms energy: -239.131337 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -60.700 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -742.027314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.027314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.027314 (E_RNA) where: Base-Base interactions energy: -510.638 where: short stacking energy: -227.503 Base-Backbone interact. energy: 0.636 local terms energy: -232.025498 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -724.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.168158 (E_RNA) where: Base-Base interactions energy: -499.837 where: short stacking energy: -219.067 Base-Backbone interact. energy: 0.715 local terms energy: -225.046580 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -52.967 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -611.207712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.207712 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -170.938 Base-Backbone interact. energy: -1.960 local terms energy: -228.181500 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -44.811 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -495.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938382 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -143.334 Base-Backbone interact. energy: -1.223 local terms energy: -195.211464 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -27.136 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -346.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.001860 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.219 local terms energy: -164.717502 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -22.475 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -342.113631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.113631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.113631 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -90.827 Base-Backbone interact. energy: 1.204 local terms energy: -138.964833 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: 9.005 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -251.489673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.489673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.489673 (E_RNA) where: Base-Base interactions energy: -113.894 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.883 local terms energy: -136.712384 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -861.554382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.554382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.554382 (E_RNA) where: Base-Base interactions energy: -591.564 where: short stacking energy: -255.261 Base-Backbone interact. energy: -0.981 local terms energy: -269.009506 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -813.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.181944 (E_RNA) where: Base-Base interactions energy: -562.322 where: short stacking energy: -241.958 Base-Backbone interact. energy: -1.549 local terms energy: -249.310789 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -790.452619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.452619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.452619 (E_RNA) where: Base-Base interactions energy: -539.341 where: short stacking energy: -238.405 Base-Backbone interact. energy: -0.096 local terms energy: -251.015626 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -743.374943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.374943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.374943 (E_RNA) where: Base-Base interactions energy: -502.763 where: short stacking energy: -213.897 Base-Backbone interact. energy: -2.226 local terms energy: -238.386388 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -710.247676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.247676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.247676 (E_RNA) where: Base-Base interactions energy: -487.017 where: short stacking energy: -206.219 Base-Backbone interact. energy: -1.221 local terms energy: -222.009403 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -53.344 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -603.813020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813020 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -172.116 Base-Backbone interact. energy: 0.242 local terms energy: -215.582089 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -491.410035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410035 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -140.624 Base-Backbone interact. energy: 2.097 local terms energy: -193.495490 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -37.258 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: 63 Temperature: 1.250000 Total energy: -351.676105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.676105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.676105 (E_RNA) where: Base-Base interactions energy: -193.983 where: short stacking energy: -106.661 Base-Backbone interact. energy: 1.625 local terms energy: -159.318053 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -314.857731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857731 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -100.425 Base-Backbone interact. energy: 1.191 local terms energy: -154.272300 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -10.985 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -239.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.391187 (E_RNA) where: Base-Base interactions energy: -101.232 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.384 local terms energy: -137.774769 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -868.479959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.479959 (E_RNA) where: Base-Base interactions energy: -594.370 where: short stacking energy: -258.532 Base-Backbone interact. energy: -2.550 local terms energy: -271.560592 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -830.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.387492 (E_RNA) where: Base-Base interactions energy: -569.272 where: short stacking energy: -246.247 Base-Backbone interact. energy: -1.198 local terms energy: -259.916978 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -61.904 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -780.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.120339 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -237.819 Base-Backbone interact. energy: -0.770 local terms energy: -261.310752 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -71.858 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -727.797528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.797528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.797528 (E_RNA) where: Base-Base interactions energy: -476.125 where: short stacking energy: -221.376 Base-Backbone interact. energy: -2.254 local terms energy: -249.418055 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -35.543 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -749.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.600225 (E_RNA) where: Base-Base interactions energy: -495.471 where: short stacking energy: -216.784 Base-Backbone interact. energy: -0.992 local terms energy: -253.136987 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -59.712 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -601.738325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738325 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.562 local terms energy: -193.923255 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -512.361652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361652 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -141.842 Base-Backbone interact. energy: -2.819 local terms energy: -176.659088 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -374.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.723039 (E_RNA) where: Base-Base interactions energy: -198.632 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.553 local terms energy: -175.537896 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -340.845985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.845985 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.440 local terms energy: -157.549951 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.488 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -209.240614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.240614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.240614 (E_RNA) where: Base-Base interactions energy: -62.655 where: short stacking energy: -57.220 Base-Backbone interact. energy: 8.327 local terms energy: -154.912841 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: 13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -862.851199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.851199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.851199 (E_RNA) where: Base-Base interactions energy: -589.399 where: short stacking energy: -251.436 Base-Backbone interact. energy: -2.795 local terms energy: -270.657414 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -803.207151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.207151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.207151 (E_RNA) where: Base-Base interactions energy: -560.841 where: short stacking energy: -250.097 Base-Backbone interact. energy: -0.357 local terms energy: -242.009177 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -64.758 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -802.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.298219 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -233.548 Base-Backbone interact. energy: -0.145 local terms energy: -266.257482 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -68.429 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -761.019370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.019370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.019370 (E_RNA) where: Base-Base interactions energy: -495.452 where: short stacking energy: -231.945 Base-Backbone interact. energy: -1.345 local terms energy: -264.222284 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -63.978 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -707.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.711715 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -220.528 Base-Backbone interact. energy: -2.469 local terms energy: -239.737195 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -62.652 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: 65 Temperature: 1.150000 Total energy: -579.900578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900578 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -157.400 Base-Backbone interact. energy: 0.421 local terms energy: -212.101684 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.949634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949634 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -155.182 Base-Backbone interact. energy: -3.097 local terms energy: -177.318292 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -401.609307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.609307 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -112.711 Base-Backbone interact. energy: -2.664 local terms energy: -178.898720 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -374.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.375936 (E_RNA) where: Base-Base interactions energy: -217.320 where: short stacking energy: -126.737 Base-Backbone interact. energy: 0.856 local terms energy: -157.912009 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -230.301998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.301998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301998 (E_RNA) where: Base-Base interactions energy: -95.170 where: short stacking energy: -79.107 Base-Backbone interact. energy: 0.105 local terms energy: -135.236932 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -861.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.460942 (E_RNA) where: Base-Base interactions energy: -581.139 where: short stacking energy: -232.395 Base-Backbone interact. energy: -2.097 local terms energy: -278.224767 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -815.383859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.383859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.383859 (E_RNA) where: Base-Base interactions energy: -546.060 where: short stacking energy: -240.606 Base-Backbone interact. energy: -1.288 local terms energy: -268.035846 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -65.012 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -809.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782419 (E_RNA) where: Base-Base interactions energy: -555.503 where: short stacking energy: -235.913 Base-Backbone interact. energy: -2.099 local terms energy: -252.181184 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -743.869434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.869434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.869434 (E_RNA) where: Base-Base interactions energy: -509.219 where: short stacking energy: -229.178 Base-Backbone interact. energy: -0.654 local terms energy: -233.996132 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -710.108836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108836 (E_RNA) where: Base-Base interactions energy: -476.022 where: short stacking energy: -201.862 Base-Backbone interact. energy: -2.886 local terms energy: -231.200102 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -614.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219437 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -185.590 Base-Backbone interact. energy: -0.681 local terms energy: -210.558529 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.455 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -530.288372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288372 (E_RNA) where: Base-Base interactions energy: -329.216 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.838 local terms energy: -200.235159 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -434.623618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.623618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.623618 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -126.700 Base-Backbone interact. energy: -2.142 local terms energy: -185.763471 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -356.693291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.693291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.693291 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -93.266 Base-Backbone interact. energy: 1.543 local terms energy: -162.701106 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -238.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.078425 (E_RNA) where: Base-Base interactions energy: -93.279 where: short stacking energy: -72.357 Base-Backbone interact. energy: -2.033 local terms energy: -142.766566 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -873.366446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.366446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.366446 (E_RNA) where: Base-Base interactions energy: -608.965 where: short stacking energy: -257.654 Base-Backbone interact. energy: -0.328 local terms energy: -264.073503 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -66.331 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -817.133125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.133125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.133125 (E_RNA) where: Base-Base interactions energy: -551.863 where: short stacking energy: -254.296 Base-Backbone interact. energy: -0.612 local terms energy: -264.658118 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -69.126 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -784.803741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.803741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.803741 (E_RNA) where: Base-Base interactions energy: -538.283 where: short stacking energy: -215.713 Base-Backbone interact. energy: 1.976 local terms energy: -248.497156 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -760.201245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.201245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.201245 (E_RNA) where: Base-Base interactions energy: -499.580 where: short stacking energy: -214.276 Base-Backbone interact. energy: -1.321 local terms energy: -259.300627 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -62.558 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -646.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.447373 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -184.636 Base-Backbone interact. energy: -4.454 local terms energy: -213.475724 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -25.656 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -600.135691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135691 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -174.062 Base-Backbone interact. energy: -1.394 local terms energy: -204.287334 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -33.780 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -481.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444378 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -145.084 Base-Backbone interact. energy: -1.683 local terms energy: -169.461625 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -442.390395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.390395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.390395 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.855 local terms energy: -189.348912 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -336.825649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825649 (E_RNA) where: Base-Base interactions energy: -188.389 where: short stacking energy: -82.886 Base-Backbone interact. energy: -2.677 local terms energy: -145.760108 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -241.073675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.073675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.073675 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -81.583 Base-Backbone interact. energy: -1.683 local terms energy: -128.882399 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: 11.397 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -882.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.984817 (E_RNA) where: Base-Base interactions energy: -612.038 where: short stacking energy: -261.441 Base-Backbone interact. energy: -1.929 local terms energy: -269.018321 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -799.140674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.140674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.140674 (E_RNA) where: Base-Base interactions energy: -547.331 where: short stacking energy: -262.822 Base-Backbone interact. energy: -0.875 local terms energy: -250.934073 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -773.351467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.351467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.351467 (E_RNA) where: Base-Base interactions energy: -525.935 where: short stacking energy: -220.530 Base-Backbone interact. energy: 0.473 local terms energy: -247.889424 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -768.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.221964 (E_RNA) where: Base-Base interactions energy: -501.862 where: short stacking energy: -241.554 Base-Backbone interact. energy: -1.824 local terms energy: -264.535015 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -69.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -647.809971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.809971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.809971 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -192.524 Base-Backbone interact. energy: 0.248 local terms energy: -214.877459 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -612.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.665859 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -171.809 Base-Backbone interact. energy: 1.849 local terms energy: -215.549169 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -42.285 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -498.416291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.416291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416291 (E_RNA) where: Base-Base interactions energy: -320.061 where: short stacking energy: -150.604 Base-Backbone interact. energy: 2.042 local terms energy: -180.397371 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -28.297 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -417.963300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.963300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.963300 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -124.334 Base-Backbone interact. energy: 0.280 local terms energy: -174.879371 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -251.839556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.839556 (E_RNA) where: Base-Base interactions energy: -97.995 where: short stacking energy: -77.191 Base-Backbone interact. energy: -1.684 local terms energy: -152.160407 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -281.938321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.938321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938321 (E_RNA) where: Base-Base interactions energy: -148.349 where: short stacking energy: -91.306 Base-Backbone interact. energy: -1.572 local terms energy: -132.017421 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -887.885660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.885660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.885660 (E_RNA) where: Base-Base interactions energy: -605.124 where: short stacking energy: -263.277 Base-Backbone interact. energy: -2.174 local terms energy: -280.587357 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -76.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -847.747543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.747543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.747543 (E_RNA) where: Base-Base interactions energy: -579.229 where: short stacking energy: -267.784 Base-Backbone interact. energy: -0.065 local terms energy: -268.453739 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -75.114 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -787.337286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.337286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.337286 (E_RNA) where: Base-Base interactions energy: -540.410 where: short stacking energy: -217.069 Base-Backbone interact. energy: -1.476 local terms energy: -245.451588 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -766.360445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.360445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.360445 (E_RNA) where: Base-Base interactions energy: -506.189 where: short stacking energy: -232.018 Base-Backbone interact. energy: 2.125 local terms energy: -262.296046 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -45.471 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: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -667.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.318147 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -205.191 Base-Backbone interact. energy: -1.035 local terms energy: -234.998345 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -506.038228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038228 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -150.071 Base-Backbone interact. energy: -2.769 local terms energy: -190.869689 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -613.499789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.499789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499789 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.339 local terms energy: -214.767318 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -444.412668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.412668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.412668 (E_RNA) where: Base-Base interactions energy: -254.072 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.926 local terms energy: -189.414504 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -15.093 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -243.284362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.284362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.284362 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.896 local terms energy: -136.837704 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -306.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.555183 (E_RNA) where: Base-Base interactions energy: -152.965 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.487 local terms energy: -153.103477 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -860.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.800637 (E_RNA) where: Base-Base interactions energy: -592.528 where: short stacking energy: -265.118 Base-Backbone interact. energy: -1.024 local terms energy: -267.249240 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -71.729 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -824.537716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.537716 (E_RNA) where: Base-Base interactions energy: -553.089 where: short stacking energy: -257.786 Base-Backbone interact. energy: -0.191 local terms energy: -271.257624 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -769.464141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.464141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.464141 (E_RNA) where: Base-Base interactions energy: -524.641 where: short stacking energy: -231.394 Base-Backbone interact. energy: 1.846 local terms energy: -246.669621 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -787.106641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.106641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106641 (E_RNA) where: Base-Base interactions energy: -530.045 where: short stacking energy: -241.764 Base-Backbone interact. energy: -0.570 local terms energy: -256.491523 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -64.947 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -654.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.796143 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -184.691 Base-Backbone interact. energy: 0.337 local terms energy: -221.172720 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -529.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308615 (E_RNA) where: Base-Base interactions energy: -311.823 where: short stacking energy: -181.552 Base-Backbone interact. energy: -0.581 local terms energy: -216.904056 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -40.686 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -546.954268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954268 (E_RNA) where: Base-Base interactions energy: -340.589 where: short stacking energy: -156.448 Base-Backbone interact. energy: -2.509 local terms energy: -203.856327 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -419.411882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.411882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.411882 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -126.506 Base-Backbone interact. energy: -1.573 local terms energy: -171.333030 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -19.924 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -346.778435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.778435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.778435 (E_RNA) where: Base-Base interactions energy: -183.493 where: short stacking energy: -98.749 Base-Backbone interact. energy: 1.066 local terms energy: -164.351367 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -306.754320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.754320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.754320 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -93.113 Base-Backbone interact. energy: 0.305 local terms energy: -164.047989 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -868.549068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.549068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.549068 (E_RNA) where: Base-Base interactions energy: -601.796 where: short stacking energy: -255.042 Base-Backbone interact. energy: -0.516 local terms energy: -266.236651 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -75.089 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -815.079594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.079594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.079594 (E_RNA) where: Base-Base interactions energy: -558.277 where: short stacking energy: -239.858 Base-Backbone interact. energy: -0.344 local terms energy: -256.459080 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -801.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.077672 (E_RNA) where: Base-Base interactions energy: -559.411 where: short stacking energy: -239.709 Base-Backbone interact. energy: -0.779 local terms energy: -240.886835 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -777.201360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.201360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.201360 (E_RNA) where: Base-Base interactions energy: -519.331 where: short stacking energy: -243.357 Base-Backbone interact. energy: -0.846 local terms energy: -257.024426 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -75.441 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: 71 Temperature: 1.100000 Total energy: -668.313068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.313068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.313068 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -195.359 Base-Backbone interact. energy: -1.637 local terms energy: -224.816421 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -571.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777333 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.423 local terms energy: -199.296274 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -599.343900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343900 (E_RNA) where: Base-Base interactions energy: -379.206 where: short stacking energy: -178.992 Base-Backbone interact. energy: 3.487 local terms energy: -223.625439 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -423.655417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.655417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.655417 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.507 local terms energy: -187.662713 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -359.185253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.185253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.185253 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -116.079 Base-Backbone interact. energy: -1.610 local terms energy: -169.681423 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -9.305 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -231.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101091 (E_RNA) where: Base-Base interactions energy: -92.519 where: short stacking energy: -76.427 Base-Backbone interact. energy: 3.081 local terms energy: -141.663160 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: 5.461 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -873.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.795475 (E_RNA) where: Base-Base interactions energy: -592.449 where: short stacking energy: -264.339 Base-Backbone interact. energy: -1.290 local terms energy: -280.056119 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -80.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -815.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.795432 (E_RNA) where: Base-Base interactions energy: -566.743 where: short stacking energy: -241.276 Base-Backbone interact. energy: -0.806 local terms energy: -248.246095 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -795.953148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.953148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.953148 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -243.146 Base-Backbone interact. energy: -0.594 local terms energy: -259.005892 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -724.357042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.357042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.357042 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -226.025 Base-Backbone interact. energy: 2.023 local terms energy: -240.160157 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -628.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067713 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.617 local terms energy: -221.008813 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -633.190384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.190384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.190384 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -174.622 Base-Backbone interact. energy: -2.214 local terms energy: -191.869034 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -556.966602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966602 (E_RNA) where: Base-Base interactions energy: -348.373 where: short stacking energy: -148.694 Base-Backbone interact. energy: 0.207 local terms energy: -208.800019 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.038063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038063 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -134.592 Base-Backbone interact. energy: -1.919 local terms energy: -184.278826 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -25.708 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -336.438677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.438677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.438677 (E_RNA) where: Base-Base interactions energy: -150.591 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.774 local terms energy: -185.073504 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -12.686 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -241.122297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.122297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.122297 (E_RNA) where: Base-Base interactions energy: -94.449 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.466 local terms energy: -146.207360 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -880.547642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.547642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.547642 (E_RNA) where: Base-Base interactions energy: -600.380 where: short stacking energy: -266.100 Base-Backbone interact. energy: 0.272 local terms energy: -280.439722 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -76.626 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -836.923392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.923392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.923392 (E_RNA) where: Base-Base interactions energy: -581.618 where: short stacking energy: -240.950 Base-Backbone interact. energy: -1.324 local terms energy: -253.981650 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -64.443 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -800.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.406690 (E_RNA) where: Base-Base interactions energy: -533.092 where: short stacking energy: -240.159 Base-Backbone interact. energy: -0.821 local terms energy: -266.493519 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -660.517675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.517675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.517675 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -196.065 Base-Backbone interact. energy: -2.962 local terms energy: -247.236599 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -688.322208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.322208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.322208 (E_RNA) where: Base-Base interactions energy: -461.377 where: short stacking energy: -213.870 Base-Backbone interact. energy: -1.261 local terms energy: -225.683994 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -639.663626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.663626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.663626 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -186.873 Base-Backbone interact. energy: -0.830 local terms energy: -211.000446 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -35.104 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -570.994413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994413 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -164.020 Base-Backbone interact. energy: 2.817 local terms energy: -184.721414 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -481.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882300 (E_RNA) where: Base-Base interactions energy: -285.477 where: short stacking energy: -132.033 Base-Backbone interact. energy: 0.005 local terms energy: -196.410415 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -33.093 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -364.726647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.726647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.726647 (E_RNA) where: Base-Base interactions energy: -180.837 where: short stacking energy: -116.098 Base-Backbone interact. energy: -1.638 local terms energy: -182.251293 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -209.655684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.655684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.655684 (E_RNA) where: Base-Base interactions energy: -70.660 where: short stacking energy: -46.286 Base-Backbone interact. energy: -1.265 local terms energy: -137.730810 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -17.059 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -843.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.358600 (E_RNA) where: Base-Base interactions energy: -589.457 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.259 local terms energy: -253.642458 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -848.004356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.004356 (E_RNA) where: Base-Base interactions energy: -567.151 where: short stacking energy: -245.630 Base-Backbone interact. energy: -0.814 local terms energy: -280.038698 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -73.719 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -792.866581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.866581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.866581 (E_RNA) where: Base-Base interactions energy: -534.405 where: short stacking energy: -236.158 Base-Backbone interact. energy: 1.042 local terms energy: -259.503261 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -698.753386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.753386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.753386 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -197.292 Base-Backbone interact. energy: -1.532 local terms energy: -226.532564 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -696.158963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.158963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.158963 (E_RNA) where: Base-Base interactions energy: -445.709 where: short stacking energy: -201.266 Base-Backbone interact. energy: -0.358 local terms energy: -250.091785 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -54.632 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -660.246428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.246428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.246428 (E_RNA) where: Base-Base interactions energy: -453.420 where: short stacking energy: -192.395 Base-Backbone interact. energy: -0.711 local terms energy: -206.115118 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -543.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504462 (E_RNA) where: Base-Base interactions energy: -338.236 where: short stacking energy: -144.317 Base-Backbone interact. energy: -1.933 local terms energy: -203.335700 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -385.577313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577313 (E_RNA) where: Base-Base interactions energy: -216.807 where: short stacking energy: -116.922 Base-Backbone interact. energy: -1.785 local terms energy: -166.986122 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -16.947 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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -391.731196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731196 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -116.626 Base-Backbone interact. energy: 1.506 local terms energy: -176.390025 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -15.848 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -237.662516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662516 (E_RNA) where: Base-Base interactions energy: -88.449 where: short stacking energy: -75.327 Base-Backbone interact. energy: 0.417 local terms energy: -149.630133 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -844.919353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.919353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.919353 (E_RNA) where: Base-Base interactions energy: -585.803 where: short stacking energy: -240.264 Base-Backbone interact. energy: -0.675 local terms energy: -258.441615 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -843.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.189040 (E_RNA) where: Base-Base interactions energy: -574.984 where: short stacking energy: -262.295 Base-Backbone interact. energy: -2.343 local terms energy: -265.862356 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -793.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.821119 (E_RNA) where: Base-Base interactions energy: -527.848 where: short stacking energy: -240.140 Base-Backbone interact. energy: -2.548 local terms energy: -263.425285 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -706.070779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.070779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.070779 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -219.669 Base-Backbone interact. energy: -1.064 local terms energy: -243.784746 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -55.044 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -654.433007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.433007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.433007 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -186.295 Base-Backbone interact. energy: -0.719 local terms energy: -220.276041 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -682.616083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.616083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.616083 (E_RNA) where: Base-Base interactions energy: -479.228 where: short stacking energy: -192.141 Base-Backbone interact. energy: 2.209 local terms energy: -205.596332 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -46.214 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -548.313762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313762 (E_RNA) where: Base-Base interactions energy: -356.427 where: short stacking energy: -167.009 Base-Backbone interact. energy: 1.577 local terms energy: -193.464516 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -410.980172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.980172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.980172 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.644 local terms energy: -182.106998 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -8.461 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -370.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.323760 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.831 local terms energy: -171.094951 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -219.618403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.618403 (E_RNA) where: Base-Base interactions energy: -71.135 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.486 local terms energy: -147.997430 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -854.501027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.501027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.501027 (E_RNA) where: Base-Base interactions energy: -575.826 where: short stacking energy: -260.558 Base-Backbone interact. energy: -0.960 local terms energy: -277.715428 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -74.464 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -814.011071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.011071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.011071 (E_RNA) where: Base-Base interactions energy: -560.549 where: short stacking energy: -239.189 Base-Backbone interact. energy: 0.042 local terms energy: -253.504100 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -808.861873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.861873 (E_RNA) where: Base-Base interactions energy: -544.085 where: short stacking energy: -251.199 Base-Backbone interact. energy: -1.119 local terms energy: -263.657233 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -722.896029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.896029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.896029 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -230.239 Base-Backbone interact. energy: -1.190 local terms energy: -248.471953 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -730.741427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.741427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.741427 (E_RNA) where: Base-Base interactions energy: -492.442 where: short stacking energy: -205.437 Base-Backbone interact. energy: -1.120 local terms energy: -237.179815 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -617.606812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.606812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.606812 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.302 local terms energy: -226.448991 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -509.893299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893299 (E_RNA) where: Base-Base interactions energy: -299.585 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.695 local terms energy: -209.613335 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -35.442 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -459.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022005 (E_RNA) where: Base-Base interactions energy: -286.326 where: short stacking energy: -142.143 Base-Backbone interact. energy: -1.116 local terms energy: -171.580071 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -33.251 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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -363.604905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604905 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -102.756 Base-Backbone interact. energy: -1.960 local terms energy: -165.817909 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -222.117760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117760 (E_RNA) where: Base-Base interactions energy: -98.070 where: short stacking energy: -90.154 Base-Backbone interact. energy: 4.698 local terms energy: -128.746084 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: 3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -877.929492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.929492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.929492 (E_RNA) where: Base-Base interactions energy: -606.555 where: short stacking energy: -262.504 Base-Backbone interact. energy: 0.259 local terms energy: -271.633418 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -797.539691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.539691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.539691 (E_RNA) where: Base-Base interactions energy: -530.614 where: short stacking energy: -238.454 Base-Backbone interact. energy: -0.825 local terms energy: -266.100382 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -38.703 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -808.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.749006 (E_RNA) where: Base-Base interactions energy: -547.946 where: short stacking energy: -235.659 Base-Backbone interact. energy: -1.929 local terms energy: -258.873928 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -57.100 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -738.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.887697 (E_RNA) where: Base-Base interactions energy: -492.599 where: short stacking energy: -219.952 Base-Backbone interact. energy: -1.122 local terms energy: -245.166772 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -54.930 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -694.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.680064 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -216.031 Base-Backbone interact. energy: -1.181 local terms energy: -245.382812 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -591.155542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155542 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.670 local terms energy: -208.073054 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -40.686 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -523.630351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630351 (E_RNA) where: Base-Base interactions energy: -319.126 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.378 local terms energy: -204.126183 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -412.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811059 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -115.581 Base-Backbone interact. energy: 0.920 local terms energy: -172.178788 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -12.729 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -366.288017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.288017 (E_RNA) where: Base-Base interactions energy: -209.313 where: short stacking energy: -113.047 Base-Backbone interact. energy: 1.206 local terms energy: -158.181196 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -221.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.662878 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -65.230 Base-Backbone interact. energy: 0.171 local terms energy: -149.475775 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -876.870326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.870326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.870326 (E_RNA) where: Base-Base interactions energy: -610.292 where: short stacking energy: -261.875 Base-Backbone interact. energy: -2.715 local terms energy: -263.864075 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -806.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.175803 (E_RNA) where: Base-Base interactions energy: -550.206 where: short stacking energy: -254.263 Base-Backbone interact. energy: -1.097 local terms energy: -254.872965 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -817.139677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.139677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.139677 (E_RNA) where: Base-Base interactions energy: -559.577 where: short stacking energy: -226.150 Base-Backbone interact. energy: 0.562 local terms energy: -258.124432 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -60.752 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -750.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.232632 (E_RNA) where: Base-Base interactions energy: -503.538 where: short stacking energy: -210.928 Base-Backbone interact. energy: -2.913 local terms energy: -243.781616 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -696.314493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.314493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.314493 (E_RNA) where: Base-Base interactions energy: -455.883 where: short stacking energy: -218.727 Base-Backbone interact. energy: 1.563 local terms energy: -241.994060 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -35.438 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -558.620777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.620777 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.769 local terms energy: -196.356027 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -519.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361190 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -156.153 Base-Backbone interact. energy: -1.099 local terms energy: -183.877459 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -412.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322118 (E_RNA) where: Base-Base interactions energy: -241.747 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.859 local terms energy: -169.716702 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -15.736 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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -343.993418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.993418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.993418 (E_RNA) where: Base-Base interactions energy: -185.010 where: short stacking energy: -93.207 Base-Backbone interact. energy: 0.125 local terms energy: -159.108096 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -32.057 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -242.873820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.873820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873820 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -70.124 Base-Backbone interact. energy: -1.717 local terms energy: -138.545859 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -894.417667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.417667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.417667 (E_RNA) where: Base-Base interactions energy: -612.968 where: short stacking energy: -277.831 Base-Backbone interact. energy: -1.500 local terms energy: -279.950629 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -72.167 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -835.388464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.388464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.388464 (E_RNA) where: Base-Base interactions energy: -554.129 where: short stacking energy: -244.173 Base-Backbone interact. energy: -2.040 local terms energy: -279.220036 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -72.208 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -818.199276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.199276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.199276 (E_RNA) where: Base-Base interactions energy: -547.583 where: short stacking energy: -253.961 Base-Backbone interact. energy: -2.139 local terms energy: -268.477116 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -757.453946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.453946 (E_RNA) where: Base-Base interactions energy: -506.415 where: short stacking energy: -208.610 Base-Backbone interact. energy: 0.852 local terms energy: -251.891438 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -695.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.079211 (E_RNA) where: Base-Base interactions energy: -456.509 where: short stacking energy: -203.255 Base-Backbone interact. energy: 2.739 local terms energy: -241.309043 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -60.811 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -617.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.054439 (E_RNA) where: Base-Base interactions energy: -387.215 where: short stacking energy: -181.775 Base-Backbone interact. energy: 0.503 local terms energy: -230.342620 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -45.397 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -477.650657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650657 (E_RNA) where: Base-Base interactions energy: -303.233 where: short stacking energy: -117.844 Base-Backbone interact. energy: -1.158 local terms energy: -173.259436 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -439.237699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.237699 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -129.108 Base-Backbone interact. energy: -1.133 local terms energy: -174.183804 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -10.291 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -384.909850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.909850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.909850 (E_RNA) where: Base-Base interactions energy: -218.822 where: short stacking energy: -114.284 Base-Backbone interact. energy: 2.137 local terms energy: -168.224462 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -7.297 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -239.272332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.272332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.272332 (E_RNA) where: Base-Base interactions energy: -101.539 where: short stacking energy: -79.418 Base-Backbone interact. energy: -1.056 local terms energy: -136.677841 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -898.693472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.693472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.693472 (E_RNA) where: Base-Base interactions energy: -625.366 where: short stacking energy: -281.390 Base-Backbone interact. energy: -2.734 local terms energy: -270.593468 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -75.219 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -830.451540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.451540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.451540 (E_RNA) where: Base-Base interactions energy: -583.905 where: short stacking energy: -238.028 Base-Backbone interact. energy: -1.671 local terms energy: -244.874572 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -835.151533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.151533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.151533 (E_RNA) where: Base-Base interactions energy: -581.128 where: short stacking energy: -267.922 Base-Backbone interact. energy: -1.112 local terms energy: -252.911156 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -805.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.048938 (E_RNA) where: Base-Base interactions energy: -544.368 where: short stacking energy: -221.923 Base-Backbone interact. energy: 0.182 local terms energy: -260.863249 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -696.150420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.150420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.150420 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -205.118 Base-Backbone interact. energy: -0.962 local terms energy: -219.482824 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -634.531252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.531252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.531252 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.488 local terms energy: -220.974487 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -443.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.906463 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.829 local terms energy: -181.894019 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -437.396861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.396861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.396861 (E_RNA) where: Base-Base interactions energy: -275.073 where: short stacking energy: -144.016 Base-Backbone interact. energy: 0.368 local terms energy: -162.692075 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -376.152108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.152108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152108 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -97.234 Base-Backbone interact. energy: -1.250 local terms energy: -159.033440 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -210.550389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.550389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.550389 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -62.564 Base-Backbone interact. energy: 2.762 local terms energy: -137.419672 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: 6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -892.589215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.589215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.589215 (E_RNA) where: Base-Base interactions energy: -608.276 where: short stacking energy: -257.904 Base-Backbone interact. energy: -1.794 local terms energy: -282.519067 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -80.267 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -844.090113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.090113 (E_RNA) where: Base-Base interactions energy: -574.517 where: short stacking energy: -250.807 Base-Backbone interact. energy: -1.806 local terms energy: -267.767315 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -34.357 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -794.080935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.080935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.080935 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -233.239 Base-Backbone interact. energy: 0.040 local terms energy: -240.759975 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -63.343 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -818.845138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.845138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.845138 (E_RNA) where: Base-Base interactions energy: -570.407 where: short stacking energy: -219.833 Base-Backbone interact. energy: 0.139 local terms energy: -248.577137 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -729.222012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.222012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.222012 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -211.323 Base-Backbone interact. energy: -0.236 local terms energy: -261.087736 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -614.524161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.524161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.524161 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -168.224 Base-Backbone interact. energy: -1.338 local terms energy: -219.936992 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -426.603104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.603104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.603104 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -148.604 Base-Backbone interact. energy: -1.094 local terms energy: -184.198936 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -438.864566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.864566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.864566 (E_RNA) where: Base-Base interactions energy: -276.493 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.360 local terms energy: -162.012079 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -373.264357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264357 (E_RNA) where: Base-Base interactions energy: -189.427 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.696 local terms energy: -183.140951 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -223.064982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.064982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.064982 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -61.143 Base-Backbone interact. energy: -1.217 local terms energy: -139.910675 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -881.257361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.257361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.257361 (E_RNA) where: Base-Base interactions energy: -611.940 where: short stacking energy: -258.966 Base-Backbone interact. energy: -2.209 local terms energy: -267.108448 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -825.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.422487 (E_RNA) where: Base-Base interactions energy: -554.668 where: short stacking energy: -233.988 Base-Backbone interact. energy: -0.257 local terms energy: -270.497226 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -805.604573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.604573 (E_RNA) where: Base-Base interactions energy: -561.734 where: short stacking energy: -241.319 Base-Backbone interact. energy: -0.289 local terms energy: -243.581362 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -780.267993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.267993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.267993 (E_RNA) where: Base-Base interactions energy: -534.674 where: short stacking energy: -227.321 Base-Backbone interact. energy: -0.658 local terms energy: -244.935833 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -61.521 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -719.396272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.396272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.396272 (E_RNA) where: Base-Base interactions energy: -481.183 where: short stacking energy: -220.060 Base-Backbone interact. energy: -0.991 local terms energy: -237.222632 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -638.938149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.938149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938149 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -189.061 Base-Backbone interact. energy: -1.478 local terms energy: -227.803620 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -468.623810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.623810 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -140.079 Base-Backbone interact. energy: -1.035 local terms energy: -173.498160 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -24.674 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: 82 Temperature: 1.250000 Total energy: -399.008246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.008246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.008246 (E_RNA) where: Base-Base interactions energy: -243.476 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.938 local terms energy: -154.593860 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -333.191661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191661 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -107.357 Base-Backbone interact. energy: 0.495 local terms energy: -177.113053 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -7.134 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -228.535591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535591 (E_RNA) where: Base-Base interactions energy: -71.042 where: short stacking energy: -59.738 Base-Backbone interact. energy: -1.160 local terms energy: -156.333789 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -913.839921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.839921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.839921 (E_RNA) where: Base-Base interactions energy: -630.957 where: short stacking energy: -259.864 Base-Backbone interact. energy: -2.125 local terms energy: -280.757118 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -80.198 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -869.639262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.639262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.639262 (E_RNA) where: Base-Base interactions energy: -595.967 where: short stacking energy: -257.044 Base-Backbone interact. energy: -1.908 local terms energy: -271.764708 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -68.794 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -787.095886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.095886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.095886 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -251.799 Base-Backbone interact. energy: -0.701 local terms energy: -252.760884 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -739.407327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.407327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.407327 (E_RNA) where: Base-Base interactions energy: -495.954 where: short stacking energy: -223.907 Base-Backbone interact. energy: -1.900 local terms energy: -241.552949 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -746.600972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.600972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.600972 (E_RNA) where: Base-Base interactions energy: -512.761 where: short stacking energy: -209.574 Base-Backbone interact. energy: 0.145 local terms energy: -233.984632 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -57.632 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -633.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900340 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -205.318 Base-Backbone interact. energy: -1.959 local terms energy: -207.068669 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.953 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: 83 Temperature: 1.200000 Total energy: -498.523040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.523040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523040 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -129.873 Base-Backbone interact. energy: -1.320 local terms energy: -201.843316 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -25.784 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -383.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453640 (E_RNA) where: Base-Base interactions energy: -229.043 where: short stacking energy: -107.358 Base-Backbone interact. energy: -2.317 local terms energy: -152.093335 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -374.982593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.982593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982593 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -99.871 Base-Backbone interact. energy: -2.289 local terms energy: -192.531205 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -247.040274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.040274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.040274 (E_RNA) where: Base-Base interactions energy: -115.003 where: short stacking energy: -79.323 Base-Backbone interact. energy: 0.596 local terms energy: -132.632841 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -25.069 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -870.572320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.572320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.572320 (E_RNA) where: Base-Base interactions energy: -605.041 where: short stacking energy: -246.730 Base-Backbone interact. energy: -3.181 local terms energy: -262.350593 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -871.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.110339 (E_RNA) where: Base-Base interactions energy: -602.091 where: short stacking energy: -259.558 Base-Backbone interact. energy: -0.427 local terms energy: -268.592275 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -808.528417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.528417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.528417 (E_RNA) where: Base-Base interactions energy: -542.291 where: short stacking energy: -254.678 Base-Backbone interact. energy: -0.064 local terms energy: -266.173475 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -73.130 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -753.161134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.161134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.161134 (E_RNA) where: Base-Base interactions energy: -496.064 where: short stacking energy: -241.986 Base-Backbone interact. energy: -0.626 local terms energy: -256.470524 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -751.373299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.373299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.373299 (E_RNA) where: Base-Base interactions energy: -514.636 where: short stacking energy: -225.287 Base-Backbone interact. energy: -0.555 local terms energy: -236.181909 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -28.603 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -644.957674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.957674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957674 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -203.667 Base-Backbone interact. energy: -1.709 local terms energy: -225.739296 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -53.204 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -410.371972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.371972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.371972 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.791 local terms energy: -171.457328 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.406550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406550 (E_RNA) where: Base-Base interactions energy: -307.555 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.697 local terms energy: -193.154361 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -372.483748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.483748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.483748 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.491 local terms energy: -158.569918 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -7.273 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -252.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.164604 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.869 local terms energy: -151.300581 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -884.454538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.454538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.454538 (E_RNA) where: Base-Base interactions energy: -618.657 where: short stacking energy: -247.641 Base-Backbone interact. energy: -3.819 local terms energy: -261.977934 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -825.278013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.278013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.278013 (E_RNA) where: Base-Base interactions energy: -562.876 where: short stacking energy: -244.949 Base-Backbone interact. energy: -0.459 local terms energy: -261.943525 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -872.404057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.404057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.404057 (E_RNA) where: Base-Base interactions energy: -605.775 where: short stacking energy: -252.673 Base-Backbone interact. energy: -3.026 local terms energy: -263.602895 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -773.384430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.384430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.384430 (E_RNA) where: Base-Base interactions energy: -514.461 where: short stacking energy: -237.450 Base-Backbone interact. energy: -0.879 local terms energy: -258.044587 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -732.532370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.532370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.532370 (E_RNA) where: Base-Base interactions energy: -522.368 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.145 local terms energy: -210.019805 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -659.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.855199 (E_RNA) where: Base-Base interactions energy: -450.859 where: short stacking energy: -207.686 Base-Backbone interact. energy: -2.348 local terms energy: -206.648243 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -455.269211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.269211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.269211 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -165.392 Base-Backbone interact. energy: 1.607 local terms energy: -173.528144 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -422.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.096730 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -118.347 Base-Backbone interact. energy: -2.390 local terms energy: -172.754104 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -390.692049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.692049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.692049 (E_RNA) where: Base-Base interactions energy: -223.159 where: short stacking energy: -128.918 Base-Backbone interact. energy: 4.248 local terms energy: -171.780649 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -285.486344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.486344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.486344 (E_RNA) where: Base-Base interactions energy: -123.457 where: short stacking energy: -76.266 Base-Backbone interact. energy: -1.398 local terms energy: -160.631698 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -865.317263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.317263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.317263 (E_RNA) where: Base-Base interactions energy: -597.364 where: short stacking energy: -251.579 Base-Backbone interact. energy: -2.550 local terms energy: -265.403353 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -68.038 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -832.311449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.311449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.311449 (E_RNA) where: Base-Base interactions energy: -549.742 where: short stacking energy: -242.725 Base-Backbone interact. energy: -1.183 local terms energy: -281.386635 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -870.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.399001 (E_RNA) where: Base-Base interactions energy: -604.204 where: short stacking energy: -243.810 Base-Backbone interact. energy: -2.307 local terms energy: -263.888011 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -776.400137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.400137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.400137 (E_RNA) where: Base-Base interactions energy: -517.467 where: short stacking energy: -243.394 Base-Backbone interact. energy: -1.172 local terms energy: -257.761627 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -748.339697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.339697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.339697 (E_RNA) where: Base-Base interactions energy: -510.292 where: short stacking energy: -223.517 Base-Backbone interact. energy: -1.011 local terms energy: -237.036738 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -630.888566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.888566 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -180.116 Base-Backbone interact. energy: -1.455 local terms energy: -222.320084 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.345216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345216 (E_RNA) where: Base-Base interactions energy: -288.578 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.784 local terms energy: -187.983600 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -411.227459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.227459 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -127.504 Base-Backbone interact. energy: 1.775 local terms energy: -159.379707 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -18.996 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: 86 Temperature: 1.300000 Total energy: -380.899576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.899576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.899576 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.650 local terms energy: -177.122892 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -273.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.908847 (E_RNA) where: Base-Base interactions energy: -141.245 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.237 local terms energy: -132.426682 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: 5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -866.494340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.494340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.494340 (E_RNA) where: Base-Base interactions energy: -607.617 where: short stacking energy: -244.221 Base-Backbone interact. energy: -1.885 local terms energy: -256.991543 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -61.494 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -903.322283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.322283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.322283 (E_RNA) where: Base-Base interactions energy: -633.043 where: short stacking energy: -264.101 Base-Backbone interact. energy: -0.370 local terms energy: -269.909415 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -71.725 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: 87 Temperature: 1.000000 Total energy: -813.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.300001 (E_RNA) where: Base-Base interactions energy: -545.456 where: short stacking energy: -234.389 Base-Backbone interact. energy: 0.315 local terms energy: -268.158889 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -776.445041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.445041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.445041 (E_RNA) where: Base-Base interactions energy: -521.406 where: short stacking energy: -252.351 Base-Backbone interact. energy: -2.148 local terms energy: -252.891241 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -743.193756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.193756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.193756 (E_RNA) where: Base-Base interactions energy: -515.339 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.270 local terms energy: -227.584501 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -640.829284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.829284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.829284 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -196.262 Base-Backbone interact. energy: -0.698 local terms energy: -211.745643 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -466.398284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.398284 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.850 local terms energy: -191.059019 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -401.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.297375 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -110.437 Base-Backbone interact. energy: -1.158 local terms energy: -187.700208 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -362.760904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.760904 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -115.239 Base-Backbone interact. energy: 0.848 local terms energy: -167.644307 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -25.743 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -276.505187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.505187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505187 (E_RNA) where: Base-Base interactions energy: -124.858 where: short stacking energy: -75.879 Base-Backbone interact. energy: -1.050 local terms energy: -150.597633 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -918.031457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.031457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.031457 (E_RNA) where: Base-Base interactions energy: -639.051 where: short stacking energy: -269.014 Base-Backbone interact. energy: -0.770 local terms energy: -278.210684 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -861.156886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.156886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.156886 (E_RNA) where: Base-Base interactions energy: -610.180 where: short stacking energy: -240.984 Base-Backbone interact. energy: 1.007 local terms energy: -251.984197 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -818.260270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.260270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.260270 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -252.977 Base-Backbone interact. energy: -1.484 local terms energy: -250.391066 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -64.462 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -779.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.383691 (E_RNA) where: Base-Base interactions energy: -525.506 where: short stacking energy: -246.613 Base-Backbone interact. energy: 0.247 local terms energy: -254.125220 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -70.960 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -740.031674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.031674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.031674 (E_RNA) where: Base-Base interactions energy: -505.982 where: short stacking energy: -212.796 Base-Backbone interact. energy: -0.066 local terms energy: -233.983737 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -61.827 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -624.348514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.348514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.348514 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -184.658 Base-Backbone interact. energy: -1.907 local terms energy: -203.218293 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -453.985915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.985915 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -131.955 Base-Backbone interact. energy: -3.349 local terms energy: -174.079546 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -397.301426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.301426 (E_RNA) where: Base-Base interactions energy: -225.833 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.721 local terms energy: -170.746829 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -358.113708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.113708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.113708 (E_RNA) where: Base-Base interactions energy: -200.309 where: short stacking energy: -106.421 Base-Backbone interact. energy: 2.545 local terms energy: -160.349511 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -311.856129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.856129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.856129 (E_RNA) where: Base-Base interactions energy: -168.480 where: short stacking energy: -89.015 Base-Backbone interact. energy: 2.906 local terms energy: -146.281746 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 1.940 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: 89 Temperature: 0.900000 Total energy: -916.799545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.799545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.799545 (E_RNA) where: Base-Base interactions energy: -635.732 where: short stacking energy: -248.974 Base-Backbone interact. energy: -2.646 local terms energy: -278.421527 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -837.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.223805 (E_RNA) where: Base-Base interactions energy: -588.525 where: short stacking energy: -246.303 Base-Backbone interact. energy: -0.146 local terms energy: -248.552963 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -66.321 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -782.884946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.884946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.884946 (E_RNA) where: Base-Base interactions energy: -525.245 where: short stacking energy: -233.844 Base-Backbone interact. energy: -1.544 local terms energy: -256.096043 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -766.886131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.886131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.886131 (E_RNA) where: Base-Base interactions energy: -511.132 where: short stacking energy: -239.027 Base-Backbone interact. energy: -1.651 local terms energy: -254.102879 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -66.335 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -734.884539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.884539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.884539 (E_RNA) where: Base-Base interactions energy: -487.999 where: short stacking energy: -209.787 Base-Backbone interact. energy: -0.725 local terms energy: -246.160637 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -642.794448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.794448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.794448 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -194.104 Base-Backbone interact. energy: -1.782 local terms energy: -228.197118 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -33.902 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -495.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967627 (E_RNA) where: Base-Base interactions energy: -309.813 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.215 local terms energy: -185.940016 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -22.072 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -408.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.938271 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.712 local terms energy: -177.451382 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -383.178609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178609 (E_RNA) where: Base-Base interactions energy: -209.760 where: short stacking energy: -106.433 Base-Backbone interact. energy: -2.076 local terms energy: -171.342604 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -297.019911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.019911 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -79.336 Base-Backbone interact. energy: -1.383 local terms energy: -134.037199 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: 2.661 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: 90 Temperature: 0.900000 Total energy: -922.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.980860 (E_RNA) where: Base-Base interactions energy: -649.268 where: short stacking energy: -258.214 Base-Backbone interact. energy: -1.589 local terms energy: -272.124441 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -77.612 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: 90 Temperature: 0.950000 Total energy: -832.409076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.409076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.409076 (E_RNA) where: Base-Base interactions energy: -575.513 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.295 local terms energy: -256.600953 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -65.136 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -806.757595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.757595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.757595 (E_RNA) where: Base-Base interactions energy: -540.255 where: short stacking energy: -262.866 Base-Backbone interact. energy: -1.283 local terms energy: -265.219586 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -789.161523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.161523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.161523 (E_RNA) where: Base-Base interactions energy: -537.445 where: short stacking energy: -224.860 Base-Backbone interact. energy: -1.323 local terms energy: -250.393886 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -63.576 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -726.817716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.817716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.817716 (E_RNA) where: Base-Base interactions energy: -496.228 where: short stacking energy: -215.915 Base-Backbone interact. energy: -1.127 local terms energy: -229.462121 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -34.030 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: 90 Temperature: 1.150000 Total energy: -646.825427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.825427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.825427 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -203.700 Base-Backbone interact. energy: 0.775 local terms energy: -217.626184 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -459.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.654325 (E_RNA) where: Base-Base interactions energy: -283.230 where: short stacking energy: -153.738 Base-Backbone interact. energy: 2.919 local terms energy: -179.343146 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -466.694945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.694945 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.783 local terms energy: -166.714456 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -360.907473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907473 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -84.617 Base-Backbone interact. energy: -2.109 local terms energy: -162.117157 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -296.597649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.597649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.597649 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.722 local terms energy: -155.994427 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -0.889 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: 91 Temperature: 0.900000 Total energy: -912.760813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.760813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.760813 (E_RNA) where: Base-Base interactions energy: -638.559 where: short stacking energy: -248.257 Base-Backbone interact. energy: -0.573 local terms energy: -273.628696 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -77.000 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -822.591727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.591727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.591727 (E_RNA) where: Base-Base interactions energy: -564.305 where: short stacking energy: -237.866 Base-Backbone interact. energy: -2.781 local terms energy: -255.505789 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -790.445595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.445595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.445595 (E_RNA) where: Base-Base interactions energy: -534.390 where: short stacking energy: -241.286 Base-Backbone interact. energy: -3.674 local terms energy: -252.381836 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -68.526 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -780.877886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.877886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.877886 (E_RNA) where: Base-Base interactions energy: -514.790 where: short stacking energy: -251.506 Base-Backbone interact. energy: -1.224 local terms energy: -264.863997 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -74.244 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -738.092807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.092807 (E_RNA) where: Base-Base interactions energy: -520.343 where: short stacking energy: -202.783 Base-Backbone interact. energy: -0.017 local terms energy: -217.732834 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -611.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001841 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -180.552 Base-Backbone interact. energy: 0.182 local terms energy: -192.378886 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -30.931 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: 91 Temperature: 1.200000 Total energy: -457.094970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.094970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094970 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -140.419 Base-Backbone interact. energy: 2.660 local terms energy: -191.050697 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -383.900775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.900775 (E_RNA) where: Base-Base interactions energy: -210.360 where: short stacking energy: -130.093 Base-Backbone interact. energy: -1.130 local terms energy: -172.410554 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -19.692 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -425.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.482520 (E_RNA) where: Base-Base interactions energy: -264.845 where: short stacking energy: -107.270 Base-Backbone interact. energy: -2.067 local terms energy: -158.570868 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -327.323167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.323167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.323167 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.537 local terms energy: -159.377549 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -891.151984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.151984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.151984 (E_RNA) where: Base-Base interactions energy: -639.276 where: short stacking energy: -261.127 Base-Backbone interact. energy: 0.814 local terms energy: -252.690573 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -790.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.655633 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -225.464 Base-Backbone interact. energy: -3.747 local terms energy: -248.470783 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -803.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.783280 (E_RNA) where: Base-Base interactions energy: -531.570 where: short stacking energy: -228.683 Base-Backbone interact. energy: 0.014 local terms energy: -272.226778 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -758.050437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.050437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.050437 (E_RNA) where: Base-Base interactions energy: -498.641 where: short stacking energy: -216.482 Base-Backbone interact. energy: -2.174 local terms energy: -257.235985 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -65.715 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -734.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.765229 (E_RNA) where: Base-Base interactions energy: -505.130 where: short stacking energy: -221.643 Base-Backbone interact. energy: 0.792 local terms energy: -230.427206 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -56.452 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -622.720190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.720190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.720190 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -182.468 Base-Backbone interact. energy: 1.530 local terms energy: -203.935538 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -465.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.713551 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -146.776 Base-Backbone interact. energy: 1.321 local terms energy: -205.623219 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -369.371532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.371532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.371532 (E_RNA) where: Base-Base interactions energy: -193.621 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.525 local terms energy: -175.226039 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -312.905776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.905776 (E_RNA) where: Base-Base interactions energy: -164.699 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.521 local terms energy: -147.685950 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -316.792093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.792093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792093 (E_RNA) where: Base-Base interactions energy: -177.468 where: short stacking energy: -84.244 Base-Backbone interact. energy: 1.293 local terms energy: -140.617300 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -895.746283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.746283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.746283 (E_RNA) where: Base-Base interactions energy: -629.050 where: short stacking energy: -261.415 Base-Backbone interact. energy: 0.472 local terms energy: -267.167901 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -827.118790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.118790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.118790 (E_RNA) where: Base-Base interactions energy: -578.594 where: short stacking energy: -255.811 Base-Backbone interact. energy: 1.891 local terms energy: -250.415436 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -789.182719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.182719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.182719 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -226.392 Base-Backbone interact. energy: -1.290 local terms energy: -239.462045 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -758.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.976849 (E_RNA) where: Base-Base interactions energy: -505.422 where: short stacking energy: -212.720 Base-Backbone interact. energy: -2.808 local terms energy: -250.746196 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -723.913126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.913126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.913126 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -206.514 Base-Backbone interact. energy: -1.709 local terms energy: -215.929345 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -607.881474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881474 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -164.538 Base-Backbone interact. energy: -2.875 local terms energy: -217.717479 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -465.728843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.728843 (E_RNA) where: Base-Base interactions energy: -278.042 where: short stacking energy: -149.012 Base-Backbone interact. energy: -1.476 local terms energy: -186.210062 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -403.042027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.042027 (E_RNA) where: Base-Base interactions energy: -232.179 where: short stacking energy: -118.781 Base-Backbone interact. energy: -1.791 local terms energy: -169.071581 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -333.392360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392360 (E_RNA) where: Base-Base interactions energy: -168.324 where: short stacking energy: -109.002 Base-Backbone interact. energy: -1.314 local terms energy: -163.753979 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -232.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.683873 (E_RNA) where: Base-Base interactions energy: -82.649 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.166 local terms energy: -149.868893 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: 4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -895.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.485790 (E_RNA) where: Base-Base interactions energy: -626.845 where: short stacking energy: -250.899 Base-Backbone interact. energy: -2.693 local terms energy: -265.947635 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -822.823505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.823505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.823505 (E_RNA) where: Base-Base interactions energy: -567.927 where: short stacking energy: -237.184 Base-Backbone interact. energy: -1.022 local terms energy: -253.874515 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -814.365376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.365376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.365376 (E_RNA) where: Base-Base interactions energy: -557.579 where: short stacking energy: -237.310 Base-Backbone interact. energy: -0.442 local terms energy: -256.344142 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -774.607064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.607064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.607064 (E_RNA) where: Base-Base interactions energy: -532.089 where: short stacking energy: -226.163 Base-Backbone interact. energy: 2.839 local terms energy: -245.356829 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -63.475 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -686.398224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.398224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.398224 (E_RNA) where: Base-Base interactions energy: -457.997 where: short stacking energy: -209.403 Base-Backbone interact. energy: -0.874 local terms energy: -227.526805 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -717.270019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.270019 (E_RNA) where: Base-Base interactions energy: -501.503 where: short stacking energy: -190.755 Base-Backbone interact. energy: -1.917 local terms energy: -213.849713 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -452.265080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.265080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265080 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -145.407 Base-Backbone interact. energy: 0.775 local terms energy: -190.668907 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -392.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095159 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -112.565 Base-Backbone interact. energy: 0.215 local terms energy: -188.435289 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -301.064065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.064065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064065 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -110.150 Base-Backbone interact. energy: 1.000 local terms energy: -147.396748 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -233.095378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.095378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.095378 (E_RNA) where: Base-Base interactions energy: -79.364 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.987 local terms energy: -152.744119 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -895.450221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.450221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.450221 (E_RNA) where: Base-Base interactions energy: -626.022 where: short stacking energy: -266.704 Base-Backbone interact. energy: -0.812 local terms energy: -268.616202 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -78.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -841.068196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.068196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.068196 (E_RNA) where: Base-Base interactions energy: -591.039 where: short stacking energy: -238.678 Base-Backbone interact. energy: -2.214 local terms energy: -247.815474 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -804.797790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.797790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.797790 (E_RNA) where: Base-Base interactions energy: -561.132 where: short stacking energy: -240.360 Base-Backbone interact. energy: -0.284 local terms energy: -243.381879 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -791.423373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.423373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.423373 (E_RNA) where: Base-Base interactions energy: -533.894 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.741 local terms energy: -256.788936 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -721.033650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.033650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.033650 (E_RNA) where: Base-Base interactions energy: -485.658 where: short stacking energy: -199.936 Base-Backbone interact. energy: -2.375 local terms energy: -233.000162 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -717.915364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.915364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.915364 (E_RNA) where: Base-Base interactions energy: -503.889 where: short stacking energy: -218.745 Base-Backbone interact. energy: -1.843 local terms energy: -212.183284 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -422.272418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.272418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.272418 (E_RNA) where: Base-Base interactions energy: -233.082 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.445 local terms energy: -188.745301 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -334.399341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.399341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.399341 (E_RNA) where: Base-Base interactions energy: -167.259 where: short stacking energy: -105.284 Base-Backbone interact. energy: 2.317 local terms energy: -169.457250 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -387.831414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.831414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.831414 (E_RNA) where: Base-Base interactions energy: -211.840 where: short stacking energy: -107.065 Base-Backbone interact. energy: 0.476 local terms energy: -176.467536 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -18.511 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: 95 Temperature: 1.350000 Total energy: -228.841021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.841021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841021 (E_RNA) where: Base-Base interactions energy: -81.815 where: short stacking energy: -62.446 Base-Backbone interact. energy: -1.383 local terms energy: -145.642749 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 0.891 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -913.670796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.670796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.670796 (E_RNA) where: Base-Base interactions energy: -623.137 where: short stacking energy: -270.113 Base-Backbone interact. energy: -1.484 local terms energy: -289.049326 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -836.303625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.303625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.303625 (E_RNA) where: Base-Base interactions energy: -591.522 where: short stacking energy: -259.395 Base-Backbone interact. energy: -0.964 local terms energy: -243.816995 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -794.228711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.228711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.228711 (E_RNA) where: Base-Base interactions energy: -545.909 where: short stacking energy: -225.677 Base-Backbone interact. energy: -1.324 local terms energy: -246.995332 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -766.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.569125 (E_RNA) where: Base-Base interactions energy: -510.108 where: short stacking energy: -231.024 Base-Backbone interact. energy: -0.911 local terms energy: -255.550733 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -715.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436739 (E_RNA) where: Base-Base interactions energy: -472.626 where: short stacking energy: -204.093 Base-Backbone interact. energy: -1.267 local terms energy: -241.543344 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -52.524 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -686.897650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.897650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.897650 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -193.998 Base-Backbone interact. energy: -0.515 local terms energy: -227.120406 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -502.520054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520054 (E_RNA) where: Base-Base interactions energy: -305.385 where: short stacking energy: -134.341 Base-Backbone interact. energy: -1.954 local terms energy: -195.181343 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -17.504 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -365.076772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.076772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.076772 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -114.299 Base-Backbone interact. energy: -2.356 local terms energy: -154.957690 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -355.715475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.715475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.715475 (E_RNA) where: Base-Base interactions energy: -197.141 where: short stacking energy: -99.644 Base-Backbone interact. energy: 0.033 local terms energy: -158.607837 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -237.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.713945 (E_RNA) where: Base-Base interactions energy: -115.812 where: short stacking energy: -76.666 Base-Backbone interact. energy: 0.916 local terms energy: -122.818760 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -903.040431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.040431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.040431 (E_RNA) where: Base-Base interactions energy: -619.719 where: short stacking energy: -257.222 Base-Backbone interact. energy: -1.346 local terms energy: -281.975742 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -76.764 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -829.788735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.788735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.788735 (E_RNA) where: Base-Base interactions energy: -572.815 where: short stacking energy: -247.404 Base-Backbone interact. energy: 0.429 local terms energy: -257.402862 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -798.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840301 (E_RNA) where: Base-Base interactions energy: -544.958 where: short stacking energy: -249.307 Base-Backbone interact. energy: -1.265 local terms energy: -252.617885 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -785.221873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.221873 (E_RNA) where: Base-Base interactions energy: -533.487 where: short stacking energy: -239.096 Base-Backbone interact. energy: -1.287 local terms energy: -250.448336 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -70.290 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -699.862171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.862171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.862171 (E_RNA) where: Base-Base interactions energy: -490.087 where: short stacking energy: -201.401 Base-Backbone interact. energy: -1.251 local terms energy: -208.523737 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -53.156 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -643.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.689180 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -178.328 Base-Backbone interact. energy: -2.684 local terms energy: -225.930567 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -31.107 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -521.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390516 (E_RNA) where: Base-Base interactions energy: -325.724 where: short stacking energy: -141.895 Base-Backbone interact. energy: 5.467 local terms energy: -201.133439 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -351.855587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.855587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.855587 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -99.041 Base-Backbone interact. energy: 0.800 local terms energy: -167.437682 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -15.951 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -343.245860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.245860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.245860 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -115.897 Base-Backbone interact. energy: -0.249 local terms energy: -145.906167 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -284.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.796130 (E_RNA) where: Base-Base interactions energy: -139.647 where: short stacking energy: -91.486 Base-Backbone interact. energy: -1.937 local terms energy: -143.211945 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -912.167027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.167027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.167027 (E_RNA) where: Base-Base interactions energy: -631.448 where: short stacking energy: -258.435 Base-Backbone interact. energy: -1.721 local terms energy: -278.998175 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -840.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.317582 (E_RNA) where: Base-Base interactions energy: -584.761 where: short stacking energy: -245.920 Base-Backbone interact. energy: -2.291 local terms energy: -253.265312 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -842.068764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.068764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.068764 (E_RNA) where: Base-Base interactions energy: -554.769 where: short stacking energy: -256.532 Base-Backbone interact. energy: -1.917 local terms energy: -285.382798 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -77.130 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: 98 Temperature: 1.050000 Total energy: -737.025337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.025337 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -203.839 Base-Backbone interact. energy: -3.084 local terms energy: -238.845229 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -48.729 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: 98 Temperature: 1.100000 Total energy: -644.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.559476 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -170.930 Base-Backbone interact. energy: -1.682 local terms energy: -239.684251 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -659.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512784 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.656 local terms energy: -217.615557 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -552.844742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844742 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -162.236 Base-Backbone interact. energy: -3.426 local terms energy: -201.313747 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -347.992619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.992619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.992619 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -120.173 Base-Backbone interact. energy: 2.602 local terms energy: -148.230146 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -237.819899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.819899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.819899 (E_RNA) where: Base-Base interactions energy: -92.114 where: short stacking energy: -67.699 Base-Backbone interact. energy: -1.045 local terms energy: -144.660914 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -320.833512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833512 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -111.237 Base-Backbone interact. energy: 0.486 local terms energy: -153.770506 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -17.949 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: 99 Temperature: 0.900000 Total energy: -917.832503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.832503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.832503 (E_RNA) where: Base-Base interactions energy: -636.805 where: short stacking energy: -274.039 Base-Backbone interact. energy: -1.089 local terms energy: -279.938749 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -78.397 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -833.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.077182 (E_RNA) where: Base-Base interactions energy: -575.824 where: short stacking energy: -251.073 Base-Backbone interact. energy: -1.017 local terms energy: -256.235642 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -818.127669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.127669 (E_RNA) where: Base-Base interactions energy: -558.788 where: short stacking energy: -257.623 Base-Backbone interact. energy: -0.627 local terms energy: -258.712824 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -761.144471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.144471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.144471 (E_RNA) where: Base-Base interactions energy: -511.116 where: short stacking energy: -223.749 Base-Backbone interact. energy: -0.938 local terms energy: -249.091013 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -665.019259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.019259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.019259 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -196.677 Base-Backbone interact. energy: 0.848 local terms energy: -241.320518 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -38.421 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -645.048737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.048737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.048737 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -193.849 Base-Backbone interact. energy: -2.409 local terms energy: -208.826737 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -21.095 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -515.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473263 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.929 local terms energy: -178.990368 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -32.623 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -371.245762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.245762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.245762 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -108.502 Base-Backbone interact. energy: -1.888 local terms energy: -168.271471 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -243.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.131017 (E_RNA) where: Base-Base interactions energy: -89.040 where: short stacking energy: -63.620 Base-Backbone interact. energy: -1.250 local terms energy: -152.840556 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -294.984385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.984385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.984385 (E_RNA) where: Base-Base interactions energy: -152.752 where: short stacking energy: -94.100 Base-Backbone interact. energy: 3.057 local terms energy: -145.289684 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -931.633113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.633113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.633113 (E_RNA) where: Base-Base interactions energy: -651.794 where: short stacking energy: -272.867 Base-Backbone interact. energy: -0.068 local terms energy: -279.771636 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -80.926 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -813.907297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.907297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.907297 (E_RNA) where: Base-Base interactions energy: -552.417 where: short stacking energy: -229.112 Base-Backbone interact. energy: -2.364 local terms energy: -259.126325 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -66.244 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -804.759731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.759731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.759731 (E_RNA) where: Base-Base interactions energy: -553.130 where: short stacking energy: -240.190 Base-Backbone interact. energy: 2.308 local terms energy: -253.937517 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -802.475115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.475115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.475115 (E_RNA) where: Base-Base interactions energy: -566.188 where: short stacking energy: -244.453 Base-Backbone interact. energy: -0.172 local terms energy: -236.115247 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -35.080 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -650.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.900355 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -199.055 Base-Backbone interact. energy: 0.293 local terms energy: -225.232426 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -55.004 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -635.674725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.674725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.674725 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -186.345 Base-Backbone interact. energy: -3.151 local terms energy: -198.207004 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -485.998845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998845 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.029 local terms energy: -179.229934 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -19.956 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -430.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.491467 (E_RNA) where: Base-Base interactions energy: -237.323 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.011 local terms energy: -193.157691 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -346.386917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.386917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.386917 (E_RNA) where: Base-Base interactions energy: -191.782 where: short stacking energy: -104.504 Base-Backbone interact. energy: 0.650 local terms energy: -155.255269 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -239.386562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.386562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.386562 (E_RNA) where: Base-Base interactions energy: -121.089 where: short stacking energy: -77.824 Base-Backbone interact. energy: -1.596 local terms energy: -116.701256 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: 14.006 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -897.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.275122 (E_RNA) where: Base-Base interactions energy: -609.695 where: short stacking energy: -265.356 Base-Backbone interact. energy: -2.758 local terms energy: -284.821238 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -817.923612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.923612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.923612 (E_RNA) where: Base-Base interactions energy: -544.892 where: short stacking energy: -242.806 Base-Backbone interact. energy: -2.172 local terms energy: -270.859800 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -803.898973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.898973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.898973 (E_RNA) where: Base-Base interactions energy: -554.974 where: short stacking energy: -242.920 Base-Backbone interact. energy: -2.192 local terms energy: -246.733624 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -753.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.778811 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -219.825 Base-Backbone interact. energy: -0.443 local terms energy: -237.809203 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -59.758 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -633.933416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.933416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.933416 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -175.147 Base-Backbone interact. energy: 0.584 local terms energy: -232.926859 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -47.811 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -639.383515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.383515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.383515 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -196.224 Base-Backbone interact. energy: -3.251 local terms energy: -222.770536 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -496.124594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.124594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.124594 (E_RNA) where: Base-Base interactions energy: -298.803 where: short stacking energy: -146.409 Base-Backbone interact. energy: -3.452 local terms energy: -193.869313 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -418.461917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.461917 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -127.991 Base-Backbone interact. energy: -1.667 local terms energy: -184.700930 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -364.503364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503364 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -111.855 Base-Backbone interact. energy: -1.046 local terms energy: -160.294103 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -236.128149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.128149 (E_RNA) where: Base-Base interactions energy: -93.328 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.602 local terms energy: -142.198864 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -20.786 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: 102 Temperature: 0.900000 Total energy: -896.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.400544 (E_RNA) where: Base-Base interactions energy: -614.241 where: short stacking energy: -259.950 Base-Backbone interact. energy: -1.489 local terms energy: -280.670734 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -41.655 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -821.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.090331 (E_RNA) where: Base-Base interactions energy: -560.052 where: short stacking energy: -242.021 Base-Backbone interact. energy: -0.332 local terms energy: -260.706880 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -71.196 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -808.316684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.316684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.316684 (E_RNA) where: Base-Base interactions energy: -564.685 where: short stacking energy: -253.614 Base-Backbone interact. energy: 1.369 local terms energy: -245.000375 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -67.941 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -756.698588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.698588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.698588 (E_RNA) where: Base-Base interactions energy: -506.473 where: short stacking energy: -225.716 Base-Backbone interact. energy: -1.175 local terms energy: -249.050648 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -52.844 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -659.951709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.951709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.951709 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -205.977 Base-Backbone interact. energy: -1.652 local terms energy: -226.268080 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -633.565728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.565728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.565728 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -175.428 Base-Backbone interact. energy: -1.057 local terms energy: -231.633167 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -50.765 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -526.673870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.673870 (E_RNA) where: Base-Base interactions energy: -331.097 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.546 local terms energy: -195.030893 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -415.330832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.330832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330832 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -127.452 Base-Backbone interact. energy: 3.060 local terms energy: -172.557294 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -368.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.235289 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.318 local terms energy: -159.293994 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -224.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.551747 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -65.386 Base-Backbone interact. energy: 1.278 local terms energy: -140.943531 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: 9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -888.097070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.097070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.097070 (E_RNA) where: Base-Base interactions energy: -620.821 where: short stacking energy: -262.911 Base-Backbone interact. energy: -2.049 local terms energy: -265.227159 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -72.921 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -834.328101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.328101 (E_RNA) where: Base-Base interactions energy: -552.913 where: short stacking energy: -240.191 Base-Backbone interact. energy: -2.212 local terms energy: -279.203070 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -791.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.809103 (E_RNA) where: Base-Base interactions energy: -542.280 where: short stacking energy: -237.951 Base-Backbone interact. energy: 3.719 local terms energy: -253.247678 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -740.557176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.557176 (E_RNA) where: Base-Base interactions energy: -505.097 where: short stacking energy: -215.927 Base-Backbone interact. energy: 1.702 local terms energy: -237.162422 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -696.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.232960 (E_RNA) where: Base-Base interactions energy: -458.239 where: short stacking energy: -207.220 Base-Backbone interact. energy: 0.059 local terms energy: -238.053132 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -635.414920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.414920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.414920 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -173.644 Base-Backbone interact. energy: -1.234 local terms energy: -209.095292 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -530.165311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.165311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165311 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -173.718 Base-Backbone interact. energy: -1.270 local terms energy: -196.050149 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -431.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355262 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.883 local terms energy: -201.542099 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -347.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866300 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -111.051 Base-Backbone interact. energy: -1.314 local terms energy: -170.029082 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -239.109051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.109051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.109051 (E_RNA) where: Base-Base interactions energy: -89.096 where: short stacking energy: -66.837 Base-Backbone interact. energy: -2.435 local terms energy: -147.578045 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -2.461 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -897.621201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.621201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.621201 (E_RNA) where: Base-Base interactions energy: -623.403 where: short stacking energy: -260.556 Base-Backbone interact. energy: -2.751 local terms energy: -271.467059 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -76.538 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -829.539562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.539562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.539562 (E_RNA) where: Base-Base interactions energy: -577.562 where: short stacking energy: -244.680 Base-Backbone interact. energy: -2.064 local terms energy: -249.913808 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -69.306 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -819.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.637945 (E_RNA) where: Base-Base interactions energy: -552.775 where: short stacking energy: -244.855 Base-Backbone interact. energy: -0.655 local terms energy: -266.208280 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -68.085 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -786.492484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.492484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.492484 (E_RNA) where: Base-Base interactions energy: -549.913 where: short stacking energy: -231.536 Base-Backbone interact. energy: 1.418 local terms energy: -237.997683 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -672.662571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.662571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.662571 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -221.867 Base-Backbone interact. energy: -0.596 local terms energy: -238.697639 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -63.626 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: 104 Temperature: 1.150000 Total energy: -626.975879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.975879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.975879 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -186.142 Base-Backbone interact. energy: 1.071 local terms energy: -224.609491 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -545.944773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.944773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944773 (E_RNA) where: Base-Base interactions energy: -348.895 where: short stacking energy: -151.448 Base-Backbone interact. energy: -1.252 local terms energy: -195.797194 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -455.405161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.405161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.405161 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -119.660 Base-Backbone interact. energy: -1.383 local terms energy: -185.985782 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -18.948 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -351.601182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.601182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.601182 (E_RNA) where: Base-Base interactions energy: -186.325 where: short stacking energy: -96.687 Base-Backbone interact. energy: -1.259 local terms energy: -164.016864 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -255.640556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.640556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.640556 (E_RNA) where: Base-Base interactions energy: -118.772 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.542 local terms energy: -136.327193 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -893.212542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.212542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.212542 (E_RNA) where: Base-Base interactions energy: -621.022 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.676 local terms energy: -271.515438 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -820.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.475496 (E_RNA) where: Base-Base interactions energy: -570.159 where: short stacking energy: -237.207 Base-Backbone interact. energy: -3.681 local terms energy: -246.635060 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -821.447755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.447755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.447755 (E_RNA) where: Base-Base interactions energy: -565.243 where: short stacking energy: -250.097 Base-Backbone interact. energy: -1.786 local terms energy: -254.419351 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -767.797652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.797652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.797652 (E_RNA) where: Base-Base interactions energy: -535.412 where: short stacking energy: -228.896 Base-Backbone interact. energy: -1.754 local terms energy: -230.631818 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -55.677 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -646.464446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.464446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.464446 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -191.052 Base-Backbone interact. energy: -1.923 local terms energy: -225.875387 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -52.728 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -664.155230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.155230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.155230 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -201.079 Base-Backbone interact. energy: -1.075 local terms energy: -237.842771 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -511.131813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.131813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131813 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.347 local terms energy: -184.400902 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -348.884229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.884229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884229 (E_RNA) where: Base-Base interactions energy: -187.644 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.627 local terms energy: -160.613218 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -398.346588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346588 (E_RNA) where: Base-Base interactions energy: -235.661 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.110 local terms energy: -162.575344 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -9.884 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -273.918242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.918242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.918242 (E_RNA) where: Base-Base interactions energy: -138.866 where: short stacking energy: -91.229 Base-Backbone interact. energy: 2.000 local terms energy: -137.051797 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -889.299932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.299932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.299932 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -260.593 Base-Backbone interact. energy: -2.399 local terms energy: -270.243522 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -831.679293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.679293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.679293 (E_RNA) where: Base-Base interactions energy: -572.959 where: short stacking energy: -238.852 Base-Backbone interact. energy: -3.072 local terms energy: -255.647822 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -66.246 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: 106 Temperature: 1.000000 Total energy: -815.346270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.346270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.346270 (E_RNA) where: Base-Base interactions energy: -558.593 where: short stacking energy: -247.631 Base-Backbone interact. energy: -1.161 local terms energy: -255.592788 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -752.782050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.782050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.782050 (E_RNA) where: Base-Base interactions energy: -525.050 where: short stacking energy: -234.553 Base-Backbone interact. energy: -1.359 local terms energy: -226.373641 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -31.443 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -651.857956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.857956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.857956 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -194.205 Base-Backbone interact. energy: -1.146 local terms energy: -215.014423 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -656.007729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.007729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.007729 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -208.749 Base-Backbone interact. energy: 0.114 local terms energy: -236.643277 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -57.198 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -520.900270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900270 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -159.485 Base-Backbone interact. energy: 1.508 local terms energy: -188.829418 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -27.824 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -358.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346481 (E_RNA) where: Base-Base interactions energy: -189.957 where: short stacking energy: -83.468 Base-Backbone interact. energy: -0.981 local terms energy: -167.408312 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -4.357 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -410.701317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.701317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.701317 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -125.210 Base-Backbone interact. energy: 1.533 local terms energy: -168.877194 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -238.830966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.830966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.830966 (E_RNA) where: Base-Base interactions energy: -87.117 where: short stacking energy: -59.122 Base-Backbone interact. energy: -1.521 local terms energy: -150.192136 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -881.329566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.329566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.329566 (E_RNA) where: Base-Base interactions energy: -611.992 where: short stacking energy: -259.677 Base-Backbone interact. energy: -0.541 local terms energy: -268.796398 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -834.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.714678 (E_RNA) where: Base-Base interactions energy: -570.280 where: short stacking energy: -257.173 Base-Backbone interact. energy: -1.963 local terms energy: -262.472022 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -825.050506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.050506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.050506 (E_RNA) where: Base-Base interactions energy: -573.037 where: short stacking energy: -237.565 Base-Backbone interact. energy: -0.923 local terms energy: -251.090541 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -772.054482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.054482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.054482 (E_RNA) where: Base-Base interactions energy: -523.604 where: short stacking energy: -242.569 Base-Backbone interact. energy: -0.741 local terms energy: -247.709861 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -60.111 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -636.019877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.019877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.019877 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -184.421 Base-Backbone interact. energy: 0.828 local terms energy: -225.932192 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -638.851978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.851978 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -205.336 Base-Backbone interact. energy: -2.369 local terms energy: -220.119824 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -477.680461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.680461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680461 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -153.878 Base-Backbone interact. energy: 0.800 local terms energy: -180.236300 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -427.139339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.139339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.139339 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -119.097 Base-Backbone interact. energy: -2.759 local terms energy: -172.600591 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -21.991 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -336.212512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.212512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.212512 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.566 local terms energy: -151.587526 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -234.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.647470 (E_RNA) where: Base-Base interactions energy: -115.940 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.284 local terms energy: -118.422923 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -864.616036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.616036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.616036 (E_RNA) where: Base-Base interactions energy: -604.461 where: short stacking energy: -242.497 Base-Backbone interact. energy: -2.828 local terms energy: -257.327747 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -64.786 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -848.953694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.953694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.953694 (E_RNA) where: Base-Base interactions energy: -579.297 where: short stacking energy: -257.044 Base-Backbone interact. energy: -1.503 local terms energy: -268.153901 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -839.859816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.859816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.859816 (E_RNA) where: Base-Base interactions energy: -575.836 where: short stacking energy: -244.357 Base-Backbone interact. energy: 0.125 local terms energy: -264.148320 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -40.937 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -778.071281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.071281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.071281 (E_RNA) where: Base-Base interactions energy: -528.003 where: short stacking energy: -225.657 Base-Backbone interact. energy: -3.026 local terms energy: -247.042106 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -57.062 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: 108 Temperature: 1.100000 Total energy: -659.446923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.446923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.446923 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -205.541 Base-Backbone interact. energy: -0.462 local terms energy: -246.657493 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -59.414 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -602.683678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683678 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -175.536 Base-Backbone interact. energy: 0.489 local terms energy: -218.369764 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -482.752654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.752654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.752654 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.821 local terms energy: -182.859207 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -441.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357220 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -127.302 Base-Backbone interact. energy: -0.609 local terms energy: -191.137536 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -344.644077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.644077 (E_RNA) where: Base-Base interactions energy: -176.039 where: short stacking energy: -105.869 Base-Backbone interact. energy: -1.139 local terms energy: -167.466193 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -220.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.440922 (E_RNA) where: Base-Base interactions energy: -89.571 where: short stacking energy: -73.426 Base-Backbone interact. energy: 1.111 local terms energy: -131.980060 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: 2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -887.860576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.860576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.860576 (E_RNA) where: Base-Base interactions energy: -603.713 where: short stacking energy: -261.244 Base-Backbone interact. energy: 0.599 local terms energy: -284.746625 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -845.093159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.093159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.093159 (E_RNA) where: Base-Base interactions energy: -588.627 where: short stacking energy: -248.051 Base-Backbone interact. energy: -0.222 local terms energy: -256.244273 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -74.902 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -845.407141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.407141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.407141 (E_RNA) where: Base-Base interactions energy: -581.789 where: short stacking energy: -249.506 Base-Backbone interact. energy: -0.994 local terms energy: -262.623662 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -763.093010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.093010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.093010 (E_RNA) where: Base-Base interactions energy: -518.006 where: short stacking energy: -222.548 Base-Backbone interact. energy: -0.330 local terms energy: -244.756344 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -657.549032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.549032 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -202.066 Base-Backbone interact. energy: -1.234 local terms energy: -220.845185 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -57.983 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -659.504047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.504047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.504047 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -210.452 Base-Backbone interact. energy: -0.309 local terms energy: -229.974865 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -62.457 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -456.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220499 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.528 local terms energy: -185.353565 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -407.982796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.982796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.982796 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.382 local terms energy: -166.808795 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -7.643 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -327.316820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.316820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.316820 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.619 local terms energy: -150.085042 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -9.178 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -246.401954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.401954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.401954 (E_RNA) where: Base-Base interactions energy: -120.282 where: short stacking energy: -74.421 Base-Backbone interact. energy: -1.501 local terms energy: -124.618731 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -889.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.519789 (E_RNA) where: Base-Base interactions energy: -621.415 where: short stacking energy: -270.492 Base-Backbone interact. energy: 0.068 local terms energy: -268.172648 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -844.091236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.091236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.091236 (E_RNA) where: Base-Base interactions energy: -593.024 where: short stacking energy: -260.344 Base-Backbone interact. energy: 1.742 local terms energy: -252.809112 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -34.218 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -830.584278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.584278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.584278 (E_RNA) where: Base-Base interactions energy: -567.291 where: short stacking energy: -252.245 Base-Backbone interact. energy: -1.246 local terms energy: -262.047850 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -34.852 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -785.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.747929 (E_RNA) where: Base-Base interactions energy: -534.234 where: short stacking energy: -231.664 Base-Backbone interact. energy: -1.449 local terms energy: -250.064763 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -58.162 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -645.072977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.072977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.072977 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -218.030 Base-Backbone interact. energy: -0.837 local terms energy: -232.755006 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -60.642 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -617.591600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.591600 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -197.574 Base-Backbone interact. energy: -1.130 local terms energy: -219.055276 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -460.533610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.533610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.533610 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.332 local terms energy: -200.696353 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -423.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.738853 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.895 local terms energy: -185.255230 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -331.250488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.250488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250488 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -95.934 Base-Backbone interact. energy: 0.619 local terms energy: -157.643181 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -264.580182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.580182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.580182 (E_RNA) where: Base-Base interactions energy: -104.633 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.679 local terms energy: -159.268133 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -889.104240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.104240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.104240 (E_RNA) where: Base-Base interactions energy: -623.086 where: short stacking energy: -256.050 Base-Backbone interact. energy: -0.266 local terms energy: -265.752047 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -77.393 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: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -859.986137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.986137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.986137 (E_RNA) where: Base-Base interactions energy: -593.612 where: short stacking energy: -262.447 Base-Backbone interact. energy: -2.449 local terms energy: -263.925118 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -789.599923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.599923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.599923 (E_RNA) where: Base-Base interactions energy: -526.413 where: short stacking energy: -241.196 Base-Backbone interact. energy: -0.714 local terms energy: -262.473120 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -780.302516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.302516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.302516 (E_RNA) where: Base-Base interactions energy: -528.056 where: short stacking energy: -227.016 Base-Backbone interact. energy: -3.106 local terms energy: -249.140412 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -631.872544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.872544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.872544 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -191.611 Base-Backbone interact. energy: -0.202 local terms energy: -213.849926 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -618.808369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.808369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.808369 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -177.108 Base-Backbone interact. energy: -3.150 local terms energy: -227.259584 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -43.381 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -485.863646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.863646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863646 (E_RNA) where: Base-Base interactions energy: -300.825 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.337 local terms energy: -184.702304 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -30.894 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -439.491429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.491429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.491429 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.907 local terms energy: -176.050444 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -323.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526522 (E_RNA) where: Base-Base interactions energy: -164.000 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.548 local terms energy: -158.978660 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -243.069953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.069953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.069953 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.628 local terms energy: -138.107494 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: 7.150 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: 112 Temperature: 0.900000 Total energy: -893.657640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.657640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.657640 (E_RNA) where: Base-Base interactions energy: -628.544 where: short stacking energy: -268.582 Base-Backbone interact. energy: -1.947 local terms energy: -263.166866 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -72.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -864.050887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.050887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.050887 (E_RNA) where: Base-Base interactions energy: -580.185 where: short stacking energy: -246.627 Base-Backbone interact. energy: -1.063 local terms energy: -282.803126 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -793.455705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.455705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.455705 (E_RNA) where: Base-Base interactions energy: -523.322 where: short stacking energy: -245.066 Base-Backbone interact. energy: -2.170 local terms energy: -267.963775 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -65.272 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -768.178551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.178551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.178551 (E_RNA) where: Base-Base interactions energy: -524.820 where: short stacking energy: -249.680 Base-Backbone interact. energy: -0.396 local terms energy: -242.962182 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -66.015 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -674.037069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.037069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.037069 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -202.144 Base-Backbone interact. energy: -1.176 local terms energy: -224.365640 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -53.324 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -636.071487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.071487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.071487 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -193.651 Base-Backbone interact. energy: 0.195 local terms energy: -230.057172 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -476.316025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316025 (E_RNA) where: Base-Base interactions energy: -291.700 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.592 local terms energy: -184.023853 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -424.696593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.696593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.696593 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -111.333 Base-Backbone interact. energy: -2.242 local terms energy: -168.160746 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -319.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303758 (E_RNA) where: Base-Base interactions energy: -168.248 where: short stacking energy: -92.470 Base-Backbone interact. energy: -1.399 local terms energy: -149.657576 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -240.956797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.956797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.956797 (E_RNA) where: Base-Base interactions energy: -89.236 where: short stacking energy: -60.289 Base-Backbone interact. energy: 3.121 local terms energy: -154.842206 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 2.645 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: 113 Temperature: 0.900000 Total energy: -897.848963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.848963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.848963 (E_RNA) where: Base-Base interactions energy: -622.571 where: short stacking energy: -251.792 Base-Backbone interact. energy: -2.071 local terms energy: -273.206694 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -882.399399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.399399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.399399 (E_RNA) where: Base-Base interactions energy: -604.568 where: short stacking energy: -267.676 Base-Backbone interact. energy: -0.173 local terms energy: -277.658410 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -790.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.897616 (E_RNA) where: Base-Base interactions energy: -529.712 where: short stacking energy: -245.152 Base-Backbone interact. energy: -0.836 local terms energy: -260.349672 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -776.401439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.401439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.401439 (E_RNA) where: Base-Base interactions energy: -508.587 where: short stacking energy: -244.244 Base-Backbone interact. energy: -0.475 local terms energy: -267.339294 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -676.377051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.377051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.377051 (E_RNA) where: Base-Base interactions energy: -454.493 where: short stacking energy: -217.509 Base-Backbone interact. energy: -2.808 local terms energy: -219.075356 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.491 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -609.078454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078454 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.289 local terms energy: -215.082287 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -446.674636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.674636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.674636 (E_RNA) where: Base-Base interactions energy: -264.201 where: short stacking energy: -138.625 Base-Backbone interact. energy: -1.643 local terms energy: -180.830531 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -383.789548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789548 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -130.244 Base-Backbone interact. energy: 0.666 local terms energy: -173.744828 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -426.848807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.848807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.848807 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -118.626 Base-Backbone interact. energy: 3.068 local terms energy: -177.606204 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -13.840 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -230.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754109 (E_RNA) where: Base-Base interactions energy: -72.673 where: short stacking energy: -54.480 Base-Backbone interact. energy: 2.418 local terms energy: -160.498445 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: 4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -910.398012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.398012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.398012 (E_RNA) where: Base-Base interactions energy: -642.350 where: short stacking energy: -265.253 Base-Backbone interact. energy: -3.959 local terms energy: -264.089780 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -73.894 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: 114 Temperature: 0.950000 Total energy: -869.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.039317 (E_RNA) where: Base-Base interactions energy: -595.760 where: short stacking energy: -253.179 Base-Backbone interact. energy: 0.346 local terms energy: -273.625742 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -80.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -799.833896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.833896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.833896 (E_RNA) where: Base-Base interactions energy: -544.536 where: short stacking energy: -244.261 Base-Backbone interact. energy: -1.299 local terms energy: -253.999109 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -34.781 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -761.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.702761 (E_RNA) where: Base-Base interactions energy: -514.562 where: short stacking energy: -241.111 Base-Backbone interact. energy: 0.400 local terms energy: -247.539934 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -647.257065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.257065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.257065 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -177.796 Base-Backbone interact. energy: -1.169 local terms energy: -213.828683 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -43.303 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -638.987873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.987873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987873 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -181.468 Base-Backbone interact. energy: -1.392 local terms energy: -235.469103 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -470.516116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.516116 (E_RNA) where: Base-Base interactions energy: -299.956 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.223 local terms energy: -169.337126 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -29.235 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -383.519651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.519651 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -114.670 Base-Backbone interact. energy: -1.203 local terms energy: -164.625164 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -17.658 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -408.728286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.728286 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -125.376 Base-Backbone interact. energy: -1.980 local terms energy: -153.543035 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -28.048 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -242.210634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.210634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.210634 (E_RNA) where: Base-Base interactions energy: -95.590 where: short stacking energy: -75.516 Base-Backbone interact. energy: -1.975 local terms energy: -144.645763 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: 12.982 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: 115 Temperature: 0.900000 Total energy: -903.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.529384 (E_RNA) where: Base-Base interactions energy: -621.876 where: short stacking energy: -248.734 Base-Backbone interact. energy: -1.927 local terms energy: -279.726863 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -884.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.580568 (E_RNA) where: Base-Base interactions energy: -599.293 where: short stacking energy: -267.696 Base-Backbone interact. energy: -1.276 local terms energy: -284.012270 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -814.064420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.064420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.064420 (E_RNA) where: Base-Base interactions energy: -556.442 where: short stacking energy: -252.986 Base-Backbone interact. energy: 0.986 local terms energy: -258.609038 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -69.568 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -760.996139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.996139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.996139 (E_RNA) where: Base-Base interactions energy: -508.162 where: short stacking energy: -225.758 Base-Backbone interact. energy: -1.040 local terms energy: -251.794570 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -65.179 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -634.690750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.690750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.690750 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -205.722 Base-Backbone interact. energy: 2.075 local terms energy: -216.046174 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -55.009 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -590.720950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720950 (E_RNA) where: Base-Base interactions energy: -375.573 where: short stacking energy: -189.023 Base-Backbone interact. energy: -1.593 local terms energy: -213.554969 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -506.414015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414015 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.154 local terms energy: -184.128256 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -446.869079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.869079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.869079 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -132.398 Base-Backbone interact. energy: -1.340 local terms energy: -187.291889 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -327.764317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.764317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.764317 (E_RNA) where: Base-Base interactions energy: -171.772 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.877 local terms energy: -155.114934 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -226.561618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561618 (E_RNA) where: Base-Base interactions energy: -83.871 where: short stacking energy: -75.182 Base-Backbone interact. energy: -1.044 local terms energy: -141.646692 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: 9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -907.568427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.568427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.568427 (E_RNA) where: Base-Base interactions energy: -622.975 where: short stacking energy: -253.147 Base-Backbone interact. energy: -3.749 local terms energy: -280.844626 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -78.310 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -873.498767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.498767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.498767 (E_RNA) where: Base-Base interactions energy: -581.317 where: short stacking energy: -256.741 Base-Backbone interact. energy: -0.741 local terms energy: -291.440653 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -85.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -801.757328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.757328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.757328 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -245.340 Base-Backbone interact. energy: -1.612 local terms energy: -250.595799 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -31.700 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -770.929301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.929301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.929301 (E_RNA) where: Base-Base interactions energy: -521.623 where: short stacking energy: -246.215 Base-Backbone interact. energy: -0.596 local terms energy: -248.710074 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -65.245 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -613.755248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.755248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755248 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -180.006 Base-Backbone interact. energy: -0.270 local terms energy: -212.985278 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -54.887 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -608.490847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490847 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -178.841 Base-Backbone interact. energy: 0.294 local terms energy: -219.351779 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -501.352940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352940 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -165.173 Base-Backbone interact. energy: 4.357 local terms energy: -201.763687 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -505.541163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.541163 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -159.629 Base-Backbone interact. energy: 1.811 local terms energy: -183.186543 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -315.284586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.284586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.284586 (E_RNA) where: Base-Base interactions energy: -166.859 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.777 local terms energy: -147.647981 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -0.974 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -227.878695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.878695 (E_RNA) where: Base-Base interactions energy: -88.622 where: short stacking energy: -55.511 Base-Backbone interact. energy: 5.049 local terms energy: -144.306058 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: 8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -913.397243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.397243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.397243 (E_RNA) where: Base-Base interactions energy: -622.431 where: short stacking energy: -259.476 Base-Backbone interact. energy: -3.810 local terms energy: -287.155657 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -80.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -876.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.881754 (E_RNA) where: Base-Base interactions energy: -604.209 where: short stacking energy: -259.430 Base-Backbone interact. energy: 0.233 local terms energy: -272.905700 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -798.617807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617807 (E_RNA) where: Base-Base interactions energy: -549.061 where: short stacking energy: -238.235 Base-Backbone interact. energy: -1.784 local terms energy: -247.772718 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -765.159418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.159418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.159418 (E_RNA) where: Base-Base interactions energy: -522.481 where: short stacking energy: -212.620 Base-Backbone interact. energy: 0.966 local terms energy: -243.643840 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -617.380234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.380234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.380234 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -187.164 Base-Backbone interact. energy: -1.087 local terms energy: -210.368137 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -610.844781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844781 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -196.673 Base-Backbone interact. energy: -0.848 local terms energy: -227.295301 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -551.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486388 (E_RNA) where: Base-Base interactions energy: -343.598 where: short stacking energy: -154.397 Base-Backbone interact. energy: -2.213 local terms energy: -205.675726 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -498.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.463407 (E_RNA) where: Base-Base interactions energy: -310.960 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.571 local terms energy: -186.932185 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -308.125632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.125632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125632 (E_RNA) where: Base-Base interactions energy: -151.073 where: short stacking energy: -89.491 Base-Backbone interact. energy: 4.523 local terms energy: -161.576376 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -235.980198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.980198 (E_RNA) where: Base-Base interactions energy: -118.428 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.436 local terms energy: -117.116598 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -903.154663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.154663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.154663 (E_RNA) where: Base-Base interactions energy: -634.594 where: short stacking energy: -279.322 Base-Backbone interact. energy: -0.552 local terms energy: -268.008418 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -80.051 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -873.789672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.789672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.789672 (E_RNA) where: Base-Base interactions energy: -595.898 where: short stacking energy: -254.233 Base-Backbone interact. energy: -2.620 local terms energy: -275.271851 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -789.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.040537 (E_RNA) where: Base-Base interactions energy: -546.809 where: short stacking energy: -209.536 Base-Backbone interact. energy: 1.191 local terms energy: -243.422109 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -56.137 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -788.832439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.832439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832439 (E_RNA) where: Base-Base interactions energy: -534.705 where: short stacking energy: -230.392 Base-Backbone interact. energy: 0.027 local terms energy: -254.154862 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -62.245 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -636.563291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.563291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.563291 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -188.235 Base-Backbone interact. energy: -1.926 local terms energy: -222.716185 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -49.079 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -595.076286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.076286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076286 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -195.731 Base-Backbone interact. energy: 1.007 local terms energy: -196.411814 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -553.342368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.342368 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -156.021 Base-Backbone interact. energy: 1.120 local terms energy: -193.054045 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -523.494663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494663 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.650 local terms energy: -173.688188 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -311.913213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.913213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.913213 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -81.907 Base-Backbone interact. energy: -1.114 local terms energy: -153.056066 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: 6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -236.781247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.781247 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -90.818 Base-Backbone interact. energy: 3.953 local terms energy: -149.916400 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -898.889286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.889286 (E_RNA) where: Base-Base interactions energy: -611.236 where: short stacking energy: -270.544 Base-Backbone interact. energy: -0.983 local terms energy: -286.669929 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -889.145581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.145581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.145581 (E_RNA) where: Base-Base interactions energy: -618.521 where: short stacking energy: -251.522 Base-Backbone interact. energy: -2.611 local terms energy: -268.013890 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -819.210633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.210633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.210633 (E_RNA) where: Base-Base interactions energy: -570.212 where: short stacking energy: -244.373 Base-Backbone interact. energy: 1.030 local terms energy: -250.028991 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -58.980 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -774.687997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.687997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.687997 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -217.196 Base-Backbone interact. energy: -2.009 local terms energy: -237.162769 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -650.868002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.868002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.868002 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -192.754 Base-Backbone interact. energy: -0.643 local terms energy: -224.421573 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -585.381160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381160 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -179.212 Base-Backbone interact. energy: -1.434 local terms energy: -211.388065 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -42.612 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -568.866981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866981 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -161.089 Base-Backbone interact. energy: 0.884 local terms energy: -207.764990 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -465.054644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.054644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054644 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -122.683 Base-Backbone interact. energy: 0.644 local terms energy: -181.179406 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -343.725422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725422 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -94.856 Base-Backbone interact. energy: -2.296 local terms energy: -162.005572 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -12.732 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -236.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.282143 (E_RNA) where: Base-Base interactions energy: -94.781 where: short stacking energy: -81.507 Base-Backbone interact. energy: 0.795 local terms energy: -142.296223 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -907.112071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.112071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.112071 (E_RNA) where: Base-Base interactions energy: -618.080 where: short stacking energy: -284.416 Base-Backbone interact. energy: -3.031 local terms energy: -286.000379 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -856.672210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.672210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.672210 (E_RNA) where: Base-Base interactions energy: -584.606 where: short stacking energy: -245.654 Base-Backbone interact. energy: -0.081 local terms energy: -271.985587 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -73.093 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -823.671971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.671971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.671971 (E_RNA) where: Base-Base interactions energy: -564.560 where: short stacking energy: -239.379 Base-Backbone interact. energy: -0.032 local terms energy: -259.079249 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -40.029 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -780.461294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.461294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.461294 (E_RNA) where: Base-Base interactions energy: -539.974 where: short stacking energy: -237.993 Base-Backbone interact. energy: -0.166 local terms energy: -240.320864 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -677.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.396363 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -205.538 Base-Backbone interact. energy: 0.472 local terms energy: -235.622133 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -618.262718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.262718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.262718 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.791 local terms energy: -221.126846 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -582.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173179 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.136 local terms energy: -194.920697 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -31.588 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -379.971851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.971851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971851 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -109.278 Base-Backbone interact. energy: 2.910 local terms energy: -183.317199 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -313.266319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.266319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.266319 (E_RNA) where: Base-Base interactions energy: -143.909 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.669 local terms energy: -168.687680 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -237.894332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.894332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894332 (E_RNA) where: Base-Base interactions energy: -96.418 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.655 local terms energy: -140.821098 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -905.219723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.219723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.219723 (E_RNA) where: Base-Base interactions energy: -615.668 where: short stacking energy: -277.353 Base-Backbone interact. energy: -1.623 local terms energy: -287.928789 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -84.431 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: 121 Temperature: 0.950000 Total energy: -863.856903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.856903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.856903 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -260.001 Base-Backbone interact. energy: 0.179 local terms energy: -268.536367 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -76.160 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -837.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.395939 (E_RNA) where: Base-Base interactions energy: -583.079 where: short stacking energy: -244.407 Base-Backbone interact. energy: -2.851 local terms energy: -251.465528 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.237 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -781.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.103009 (E_RNA) where: Base-Base interactions energy: -533.550 where: short stacking energy: -238.088 Base-Backbone interact. energy: -0.745 local terms energy: -246.808239 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -63.316 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -683.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.389819 (E_RNA) where: Base-Base interactions energy: -459.238 where: short stacking energy: -203.060 Base-Backbone interact. energy: -2.240 local terms energy: -221.912099 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -54.969 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -628.835000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.835000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.835000 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -193.106 Base-Backbone interact. energy: -0.144 local terms energy: -198.570272 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -643.683591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.683591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.683591 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -193.168 Base-Backbone interact. energy: -1.594 local terms energy: -201.929109 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -373.416605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.416605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.416605 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -105.021 Base-Backbone interact. energy: -1.674 local terms energy: -183.115447 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -13.146 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -363.787747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787747 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -110.734 Base-Backbone interact. energy: -1.184 local terms energy: -153.661283 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -248.144553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.144553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.144553 (E_RNA) where: Base-Base interactions energy: -119.661 where: short stacking energy: -78.423 Base-Backbone interact. energy: 0.776 local terms energy: -129.259567 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 8.566 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -907.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.314282 (E_RNA) where: Base-Base interactions energy: -622.945 where: short stacking energy: -269.335 Base-Backbone interact. energy: -0.366 local terms energy: -284.003156 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -893.705420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.705420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.705420 (E_RNA) where: Base-Base interactions energy: -621.245 where: short stacking energy: -271.662 Base-Backbone interact. energy: -1.162 local terms energy: -271.297682 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -83.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -806.084084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.084084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.084084 (E_RNA) where: Base-Base interactions energy: -559.472 where: short stacking energy: -242.346 Base-Backbone interact. energy: -1.198 local terms energy: -245.414665 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -745.175182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.175182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.175182 (E_RNA) where: Base-Base interactions energy: -508.520 where: short stacking energy: -215.620 Base-Backbone interact. energy: -2.570 local terms energy: -234.085632 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -671.218998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.218998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.218998 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -202.921 Base-Backbone interact. energy: 2.435 local terms energy: -232.294770 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -606.678702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678702 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -169.970 Base-Backbone interact. energy: -6.121 local terms energy: -206.375188 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -591.732281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732281 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -180.069 Base-Backbone interact. energy: -2.816 local terms energy: -200.461142 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.308 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -437.365663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.365663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.365663 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.435 local terms energy: -174.079825 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -386.707334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.707334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707334 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -121.304 Base-Backbone interact. energy: 0.366 local terms energy: -176.208684 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -221.154915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.154915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154915 (E_RNA) where: Base-Base interactions energy: -92.244 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.297 local terms energy: -128.613607 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -903.220455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.220455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.220455 (E_RNA) where: Base-Base interactions energy: -631.808 where: short stacking energy: -257.894 Base-Backbone interact. energy: -2.895 local terms energy: -268.517168 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -881.956519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.956519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.956519 (E_RNA) where: Base-Base interactions energy: -595.076 where: short stacking energy: -275.333 Base-Backbone interact. energy: -0.044 local terms energy: -286.835933 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -798.867971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.867971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.867971 (E_RNA) where: Base-Base interactions energy: -546.406 where: short stacking energy: -246.733 Base-Backbone interact. energy: -0.944 local terms energy: -251.517847 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -755.904981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.904981 (E_RNA) where: Base-Base interactions energy: -508.670 where: short stacking energy: -219.968 Base-Backbone interact. energy: -1.179 local terms energy: -246.055953 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -639.231998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.231998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.231998 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -187.610 Base-Backbone interact. energy: -1.564 local terms energy: -242.994186 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -608.099613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099613 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -178.845 Base-Backbone interact. energy: -2.960 local terms energy: -184.744132 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -29.725 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -610.160340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.160340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160340 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.200 local terms energy: -221.137607 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -25.905 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -406.283952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.283952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.283952 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -122.413 Base-Backbone interact. energy: -2.118 local terms energy: -169.907068 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -21.589 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -399.158232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.158232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.158232 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -114.467 Base-Backbone interact. energy: -2.182 local terms energy: -166.492881 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -241.549824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549824 (E_RNA) where: Base-Base interactions energy: -101.743 where: short stacking energy: -87.681 Base-Backbone interact. energy: -0.153 local terms energy: -139.653587 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: 5.972 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -889.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.341340 (E_RNA) where: Base-Base interactions energy: -599.802 where: short stacking energy: -260.526 Base-Backbone interact. energy: -2.975 local terms energy: -286.564354 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -71.744 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -890.779340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.779340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.779340 (E_RNA) where: Base-Base interactions energy: -600.313 where: short stacking energy: -264.050 Base-Backbone interact. energy: -0.415 local terms energy: -290.051398 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -80.473 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -798.019326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.019326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.019326 (E_RNA) where: Base-Base interactions energy: -542.545 where: short stacking energy: -238.158 Base-Backbone interact. energy: -0.682 local terms energy: -254.792161 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -757.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.631770 (E_RNA) where: Base-Base interactions energy: -510.821 where: short stacking energy: -222.150 Base-Backbone interact. energy: -0.582 local terms energy: -246.229103 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -57.827 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -640.133823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.133823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.133823 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -205.548 Base-Backbone interact. energy: -0.391 local terms energy: -217.673891 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -624.667972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.667972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667972 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -183.570 Base-Backbone interact. energy: 0.139 local terms energy: -212.897630 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -53.212 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -561.796668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796668 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -168.570 Base-Backbone interact. energy: -1.001 local terms energy: -194.246178 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -36.298 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -397.283280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.283280 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.551 local terms energy: -192.203857 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -346.807163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.807163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807163 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -92.742 Base-Backbone interact. energy: -2.472 local terms energy: -179.418179 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -224.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674110 (E_RNA) where: Base-Base interactions energy: -69.198 where: short stacking energy: -51.437 Base-Backbone interact. energy: -0.620 local terms energy: -154.855794 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -888.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.299560 (E_RNA) where: Base-Base interactions energy: -616.764 where: short stacking energy: -266.561 Base-Backbone interact. energy: -1.227 local terms energy: -270.308639 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -851.855140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.855140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.855140 (E_RNA) where: Base-Base interactions energy: -583.670 where: short stacking energy: -261.257 Base-Backbone interact. energy: -0.410 local terms energy: -267.774373 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -76.213 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -787.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.122830 (E_RNA) where: Base-Base interactions energy: -531.279 where: short stacking energy: -233.958 Base-Backbone interact. energy: -1.948 local terms energy: -253.895303 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -61.485 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -757.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.678677 (E_RNA) where: Base-Base interactions energy: -517.705 where: short stacking energy: -220.383 Base-Backbone interact. energy: -2.497 local terms energy: -237.476230 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -31.318 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -655.374682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.374682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.374682 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -197.284 Base-Backbone interact. energy: 0.333 local terms energy: -217.761687 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -602.925159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925159 (E_RNA) where: Base-Base interactions energy: -410.918 where: short stacking energy: -188.308 Base-Backbone interact. energy: 0.486 local terms energy: -192.493208 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -664.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.587881 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -180.521 Base-Backbone interact. energy: -2.800 local terms energy: -227.112222 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -34.321 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -404.188291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.188291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.188291 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.367 local terms energy: -163.258464 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -12.056 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -328.105850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.105850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.105850 (E_RNA) where: Base-Base interactions energy: -174.648 where: short stacking energy: -110.733 Base-Backbone interact. energy: 1.633 local terms energy: -155.090265 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -236.725721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.725721 (E_RNA) where: Base-Base interactions energy: -102.251 where: short stacking energy: -71.866 Base-Backbone interact. energy: 2.577 local terms energy: -137.051812 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -903.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.895786 (E_RNA) where: Base-Base interactions energy: -630.053 where: short stacking energy: -257.518 Base-Backbone interact. energy: -3.193 local terms energy: -270.649752 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -77.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -868.195991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.195991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.195991 (E_RNA) where: Base-Base interactions energy: -584.342 where: short stacking energy: -258.159 Base-Backbone interact. energy: -1.410 local terms energy: -282.444816 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -79.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -789.230605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.230605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.230605 (E_RNA) where: Base-Base interactions energy: -538.891 where: short stacking energy: -224.581 Base-Backbone interact. energy: -1.737 local terms energy: -248.602531 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -777.434481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.434481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.434481 (E_RNA) where: Base-Base interactions energy: -524.912 where: short stacking energy: -236.941 Base-Backbone interact. energy: -2.078 local terms energy: -250.444314 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -652.074394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.074394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.074394 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -190.857 Base-Backbone interact. energy: -1.248 local terms energy: -227.691131 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -605.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088668 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -150.454 Base-Backbone interact. energy: 3.432 local terms energy: -220.717373 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -632.417776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.417776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.417776 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -173.316 Base-Backbone interact. energy: -1.469 local terms energy: -197.825602 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -433.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.591988 (E_RNA) where: Base-Base interactions energy: -261.150 where: short stacking energy: -133.522 Base-Backbone interact. energy: -1.984 local terms energy: -170.458619 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -16.099 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -306.816048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.816048 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.630 local terms energy: -138.333295 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -229.166373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.166373 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -95.669 Base-Backbone interact. energy: 1.267 local terms energy: -132.993634 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -889.845543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.845543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.845543 (E_RNA) where: Base-Base interactions energy: -612.691 where: short stacking energy: -266.349 Base-Backbone interact. energy: -0.526 local terms energy: -276.629052 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -869.377626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.377626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.377626 (E_RNA) where: Base-Base interactions energy: -603.681 where: short stacking energy: -261.793 Base-Backbone interact. energy: -1.506 local terms energy: -264.191107 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -771.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.849743 (E_RNA) where: Base-Base interactions energy: -519.054 where: short stacking energy: -222.249 Base-Backbone interact. energy: -0.978 local terms energy: -251.817398 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -790.693982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.693982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.693982 (E_RNA) where: Base-Base interactions energy: -544.794 where: short stacking energy: -235.069 Base-Backbone interact. energy: -1.335 local terms energy: -244.565310 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -659.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.688075 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -193.266 Base-Backbone interact. energy: -0.458 local terms energy: -227.280958 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -660.921704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.921704 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -202.679 Base-Backbone interact. energy: 1.624 local terms energy: -227.992519 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -668.214883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.214883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.214883 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -187.290 Base-Backbone interact. energy: -1.850 local terms energy: -227.105539 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -50.518 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -430.046192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.046192 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -131.384 Base-Backbone interact. energy: -1.074 local terms energy: -167.632464 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -290.150192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.150192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.150192 (E_RNA) where: Base-Base interactions energy: -139.517 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.661 local terms energy: -149.972061 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -258.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.349838 (E_RNA) where: Base-Base interactions energy: -146.940 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.387 local terms energy: -111.022530 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: 8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -900.050370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.050370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.050370 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -270.701 Base-Backbone interact. energy: -3.728 local terms energy: -284.777264 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -77.539 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -875.039337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.039337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.039337 (E_RNA) where: Base-Base interactions energy: -597.318 where: short stacking energy: -266.469 Base-Backbone interact. energy: -0.439 local terms energy: -277.282049 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -78.066 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -800.118907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.118907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.118907 (E_RNA) where: Base-Base interactions energy: -564.580 where: short stacking energy: -240.131 Base-Backbone interact. energy: 0.165 local terms energy: -235.703807 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -63.438 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -804.893568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.893568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.893568 (E_RNA) where: Base-Base interactions energy: -562.782 where: short stacking energy: -240.860 Base-Backbone interact. energy: -1.273 local terms energy: -240.837968 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -57.846 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -690.913370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.913370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.913370 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -214.842 Base-Backbone interact. energy: -1.866 local terms energy: -225.978218 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -627.761550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.761550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.761550 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.883 local terms energy: -210.907803 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -642.938697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.938697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.938697 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -187.091 Base-Backbone interact. energy: -1.132 local terms energy: -221.473605 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -431.176454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.176454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176454 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.741 local terms energy: -180.066142 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -298.806259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.806259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.806259 (E_RNA) where: Base-Base interactions energy: -152.145 where: short stacking energy: -92.348 Base-Backbone interact. energy: 2.958 local terms energy: -149.619662 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -2.807 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -222.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.923946 (E_RNA) where: Base-Base interactions energy: -85.760 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.503 local terms energy: -136.660219 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -905.101034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.101034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.101034 (E_RNA) where: Base-Base interactions energy: -628.223 where: short stacking energy: -270.929 Base-Backbone interact. energy: -1.327 local terms energy: -275.550939 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -876.850378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.850378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.850378 (E_RNA) where: Base-Base interactions energy: -613.855 where: short stacking energy: -257.608 Base-Backbone interact. energy: -0.277 local terms energy: -262.718762 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -76.835 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -809.767558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.767558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.767558 (E_RNA) where: Base-Base interactions energy: -545.750 where: short stacking energy: -246.403 Base-Backbone interact. energy: -0.794 local terms energy: -263.223486 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -71.526 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -808.266344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.266344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.266344 (E_RNA) where: Base-Base interactions energy: -573.102 where: short stacking energy: -233.792 Base-Backbone interact. energy: -1.557 local terms energy: -233.606864 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -689.650938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.650938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.650938 (E_RNA) where: Base-Base interactions energy: -468.053 where: short stacking energy: -187.616 Base-Backbone interact. energy: 0.008 local terms energy: -221.605535 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -629.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481174 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -186.131 Base-Backbone interact. energy: -2.204 local terms energy: -205.325723 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -583.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052271 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -168.340 Base-Backbone interact. energy: -1.639 local terms energy: -215.648781 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -461.466480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.466480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466480 (E_RNA) where: Base-Base interactions energy: -282.038 where: short stacking energy: -130.030 Base-Backbone interact. energy: -1.288 local terms energy: -178.140263 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -319.925575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.925575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.925575 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.440 local terms energy: -157.397281 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -21.023 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -223.087785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087785 (E_RNA) where: Base-Base interactions energy: -85.834 where: short stacking energy: -69.191 Base-Backbone interact. energy: 2.206 local terms energy: -139.459845 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: 11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -920.387948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.387948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.387948 (E_RNA) where: Base-Base interactions energy: -621.134 where: short stacking energy: -293.611 Base-Backbone interact. energy: -2.722 local terms energy: -296.531485 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -85.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -871.011009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.011009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.011009 (E_RNA) where: Base-Base interactions energy: -609.216 where: short stacking energy: -253.115 Base-Backbone interact. energy: -1.641 local terms energy: -260.154127 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -768.171514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.171514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.171514 (E_RNA) where: Base-Base interactions energy: -537.809 where: short stacking energy: -228.909 Base-Backbone interact. energy: -0.106 local terms energy: -230.256146 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -781.387449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.387449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.387449 (E_RNA) where: Base-Base interactions energy: -536.673 where: short stacking energy: -218.558 Base-Backbone interact. energy: -2.137 local terms energy: -242.577706 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -35.740 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -712.092842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.092842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092842 (E_RNA) where: Base-Base interactions energy: -482.515 where: short stacking energy: -209.481 Base-Backbone interact. energy: -1.518 local terms energy: -228.060297 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -56.161 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -644.334194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.334194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334194 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -181.980 Base-Backbone interact. energy: -1.035 local terms energy: -219.503700 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -589.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989382 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.627 local terms energy: -226.397533 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -463.851583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851583 (E_RNA) where: Base-Base interactions energy: -278.924 where: short stacking energy: -140.930 Base-Backbone interact. energy: 4.129 local terms energy: -189.057260 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -349.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.213222 (E_RNA) where: Base-Base interactions energy: -203.717 where: short stacking energy: -91.177 Base-Backbone interact. energy: 1.540 local terms energy: -147.036457 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -2.408 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -228.058617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.058617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058617 (E_RNA) where: Base-Base interactions energy: -94.535 where: short stacking energy: -68.640 Base-Backbone interact. energy: -3.443 local terms energy: -130.080563 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: 7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -901.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.514716 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -264.971 Base-Backbone interact. energy: -3.052 local terms energy: -288.210804 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -81.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -879.196984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.196984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.196984 (E_RNA) where: Base-Base interactions energy: -604.224 where: short stacking energy: -253.202 Base-Backbone interact. energy: -1.231 local terms energy: -273.742515 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -773.714874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.714874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.714874 (E_RNA) where: Base-Base interactions energy: -516.034 where: short stacking energy: -219.293 Base-Backbone interact. energy: 2.660 local terms energy: -260.341568 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -796.119247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.119247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.119247 (E_RNA) where: Base-Base interactions energy: -558.098 where: short stacking energy: -242.290 Base-Backbone interact. energy: 1.718 local terms energy: -239.739786 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -717.370751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.370751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.370751 (E_RNA) where: Base-Base interactions energy: -489.558 where: short stacking energy: -214.073 Base-Backbone interact. energy: 0.502 local terms energy: -228.314470 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -640.637008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637008 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -184.752 Base-Backbone interact. energy: -0.682 local terms energy: -223.911139 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -600.907017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907017 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -178.459 Base-Backbone interact. energy: -0.263 local terms energy: -213.663333 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.569 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -435.129575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.129575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129575 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -122.653 Base-Backbone interact. energy: -1.182 local terms energy: -186.627595 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -362.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.004590 (E_RNA) where: Base-Base interactions energy: -217.130 where: short stacking energy: -100.690 Base-Backbone interact. energy: -1.392 local terms energy: -143.482719 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -219.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.343533 (E_RNA) where: Base-Base interactions energy: -87.329 where: short stacking energy: -73.072 Base-Backbone interact. energy: 1.091 local terms energy: -133.105033 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: 6.709 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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -886.375511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.375511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.375511 (E_RNA) where: Base-Base interactions energy: -589.268 where: short stacking energy: -270.994 Base-Backbone interact. energy: -1.351 local terms energy: -295.756595 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -82.000 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -865.169045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.169045 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -252.554 Base-Backbone interact. energy: -0.335 local terms energy: -243.861736 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.221 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -831.365649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.365649 (E_RNA) where: Base-Base interactions energy: -587.479 where: short stacking energy: -254.934 Base-Backbone interact. energy: 0.325 local terms energy: -244.211759 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -59.755 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -765.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738312 (E_RNA) where: Base-Base interactions energy: -522.339 where: short stacking energy: -225.750 Base-Backbone interact. energy: -4.711 local terms energy: -238.687964 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -718.873223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.873223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.873223 (E_RNA) where: Base-Base interactions energy: -480.323 where: short stacking energy: -199.246 Base-Backbone interact. energy: -0.052 local terms energy: -238.498311 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -47.280 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -651.650526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.650526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.650526 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -184.482 Base-Backbone interact. energy: 0.292 local terms energy: -217.897857 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -558.919700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919700 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.860 local terms energy: -192.081403 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -40.079 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -436.919606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.919606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919606 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.481 local terms energy: -182.451425 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -24.821 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -355.282654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.282654 (E_RNA) where: Base-Base interactions energy: -211.501 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.061 local terms energy: -143.720940 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -300.258974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.258974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.258974 (E_RNA) where: Base-Base interactions energy: -140.666 where: short stacking energy: -86.898 Base-Backbone interact. energy: 0.687 local terms energy: -160.279799 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -902.291383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.291383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.291383 (E_RNA) where: Base-Base interactions energy: -617.289 where: short stacking energy: -278.944 Base-Backbone interact. energy: -0.989 local terms energy: -284.013604 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -884.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.185367 (E_RNA) where: Base-Base interactions energy: -621.774 where: short stacking energy: -255.282 Base-Backbone interact. energy: -0.132 local terms energy: -262.278514 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -820.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.618456 (E_RNA) where: Base-Base interactions energy: -559.189 where: short stacking energy: -245.200 Base-Backbone interact. energy: 0.109 local terms energy: -261.538776 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -764.725458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.725458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.725458 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -244.329 Base-Backbone interact. energy: -1.796 local terms energy: -252.059866 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -739.011170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.011170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.011170 (E_RNA) where: Base-Base interactions energy: -496.034 where: short stacking energy: -207.996 Base-Backbone interact. energy: -1.293 local terms energy: -241.684235 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -645.926063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926063 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -186.105 Base-Backbone interact. energy: -1.848 local terms energy: -218.007559 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -549.899104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899104 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -164.538 Base-Backbone interact. energy: -1.103 local terms energy: -191.398088 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -403.298635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298635 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.426 local terms energy: -149.379297 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -427.884187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.884187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.884187 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -133.583 Base-Backbone interact. energy: -2.211 local terms energy: -160.260698 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -17.784 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -269.504707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.504707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.504707 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -72.858 Base-Backbone interact. energy: 4.899 local terms energy: -147.457355 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -896.150036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.150036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.150036 (E_RNA) where: Base-Base interactions energy: -606.620 where: short stacking energy: -274.362 Base-Backbone interact. energy: -1.507 local terms energy: -288.022851 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -881.200400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.200400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.200400 (E_RNA) where: Base-Base interactions energy: -612.468 where: short stacking energy: -270.950 Base-Backbone interact. energy: -0.276 local terms energy: -268.455868 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -44.532 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -817.972493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.972493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.972493 (E_RNA) where: Base-Base interactions energy: -556.932 where: short stacking energy: -228.479 Base-Backbone interact. energy: -2.261 local terms energy: -258.779638 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -781.759026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.759026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.759026 (E_RNA) where: Base-Base interactions energy: -541.686 where: short stacking energy: -233.530 Base-Backbone interact. energy: 1.178 local terms energy: -241.250290 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -687.809006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.809006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.809006 (E_RNA) where: Base-Base interactions energy: -453.306 where: short stacking energy: -199.410 Base-Backbone interact. energy: 1.752 local terms energy: -236.254780 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -47.920 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -646.998892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.998892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.998892 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -178.358 Base-Backbone interact. energy: 3.256 local terms energy: -212.369588 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -573.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318765 (E_RNA) where: Base-Base interactions energy: -355.416 where: short stacking energy: -180.507 Base-Backbone interact. energy: -1.103 local terms energy: -216.799632 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -362.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.547592 (E_RNA) where: Base-Base interactions energy: -188.363 where: short stacking energy: -105.442 Base-Backbone interact. energy: 0.530 local terms energy: -174.714533 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -412.948782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948782 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.539 local terms energy: -163.291950 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -233.351692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.351692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.351692 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -68.141 Base-Backbone interact. energy: 3.848 local terms energy: -141.165899 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: 8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -905.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.770920 (E_RNA) where: Base-Base interactions energy: -619.079 where: short stacking energy: -276.184 Base-Backbone interact. energy: -0.937 local terms energy: -285.754236 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -882.665508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.665508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.665508 (E_RNA) where: Base-Base interactions energy: -609.412 where: short stacking energy: -246.971 Base-Backbone interact. energy: -1.805 local terms energy: -271.448149 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -795.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.496017 (E_RNA) where: Base-Base interactions energy: -550.561 where: short stacking energy: -235.785 Base-Backbone interact. energy: -0.732 local terms energy: -244.202689 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -774.772227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.772227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.772227 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -244.698 Base-Backbone interact. energy: -1.146 local terms energy: -255.752511 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -671.901476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.901476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.901476 (E_RNA) where: Base-Base interactions energy: -440.900 where: short stacking energy: -187.985 Base-Backbone interact. energy: -1.741 local terms energy: -229.260409 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -650.124234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.124234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.124234 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -188.183 Base-Backbone interact. energy: -0.759 local terms energy: -210.861819 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -564.281022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281022 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -173.760 Base-Backbone interact. energy: -1.738 local terms energy: -196.812678 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -42.298 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: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -454.763058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.763058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763058 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -139.433 Base-Backbone interact. energy: 0.487 local terms energy: -189.847321 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -359.852978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852978 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -101.611 Base-Backbone interact. energy: 0.098 local terms energy: -181.694293 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -16.303 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -251.333727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.333727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.333727 (E_RNA) where: Base-Base interactions energy: -107.490 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.434 local terms energy: -143.410259 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -912.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.397050 (E_RNA) where: Base-Base interactions energy: -620.891 where: short stacking energy: -283.554 Base-Backbone interact. energy: -1.024 local terms energy: -290.482208 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -870.130082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.130082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.130082 (E_RNA) where: Base-Base interactions energy: -604.046 where: short stacking energy: -253.339 Base-Backbone interact. energy: -1.833 local terms energy: -264.250675 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -65.672 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -814.286015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.286015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.286015 (E_RNA) where: Base-Base interactions energy: -551.486 where: short stacking energy: -239.828 Base-Backbone interact. energy: -1.109 local terms energy: -261.690791 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -69.565 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -740.445950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.445950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.445950 (E_RNA) where: Base-Base interactions energy: -503.651 where: short stacking energy: -231.889 Base-Backbone interact. energy: -0.040 local terms energy: -236.755307 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -657.591619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.591619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.591619 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.659 local terms energy: -242.902145 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -687.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.030377 (E_RNA) where: Base-Base interactions energy: -464.400 where: short stacking energy: -184.326 Base-Backbone interact. energy: -1.302 local terms energy: -221.328555 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -32.041 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -599.029263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029263 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -170.555 Base-Backbone interact. energy: 2.219 local terms energy: -206.148114 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -447.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.548452 (E_RNA) where: Base-Base interactions energy: -267.860 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.708 local terms energy: -178.980568 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -18.008 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -346.216732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.216732 (E_RNA) where: Base-Base interactions energy: -184.715 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.771 local terms energy: -160.730886 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -236.262387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.262387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.262387 (E_RNA) where: Base-Base interactions energy: -83.750 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.301 local terms energy: -152.211104 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -916.642846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.642846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.642846 (E_RNA) where: Base-Base interactions energy: -621.197 where: short stacking energy: -278.556 Base-Backbone interact. energy: -0.901 local terms energy: -294.544111 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -86.497 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -853.760273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.760273 (E_RNA) where: Base-Base interactions energy: -586.966 where: short stacking energy: -252.525 Base-Backbone interact. energy: -1.562 local terms energy: -265.232356 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -816.672659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.672659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.672659 (E_RNA) where: Base-Base interactions energy: -579.703 where: short stacking energy: -237.433 Base-Backbone interact. energy: -2.387 local terms energy: -234.582996 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -65.664 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -747.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398564 (E_RNA) where: Base-Base interactions energy: -519.054 where: short stacking energy: -220.174 Base-Backbone interact. energy: 0.101 local terms energy: -228.445188 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -667.024637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.024637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.024637 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -211.445 Base-Backbone interact. energy: -0.581 local terms energy: -230.420051 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -674.444896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.444896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.444896 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -202.618 Base-Backbone interact. energy: -2.580 local terms energy: -228.346314 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -50.497 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -616.738082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.738082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.738082 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -195.223 Base-Backbone interact. energy: -2.484 local terms energy: -210.568889 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -55.410 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -419.090235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.090235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.090235 (E_RNA) where: Base-Base interactions energy: -255.138 where: short stacking energy: -112.436 Base-Backbone interact. energy: 3.089 local terms energy: -167.041481 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -415.252865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.252865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.252865 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.004 local terms energy: -171.202432 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -280.830427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.830427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.830427 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.668 local terms energy: -145.784499 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -906.852001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.852001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.852001 (E_RNA) where: Base-Base interactions energy: -627.402 where: short stacking energy: -272.315 Base-Backbone interact. energy: -1.110 local terms energy: -278.339649 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -85.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -867.012857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.012857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.012857 (E_RNA) where: Base-Base interactions energy: -583.357 where: short stacking energy: -266.780 Base-Backbone interact. energy: -2.276 local terms energy: -281.380163 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -821.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.375817 (E_RNA) where: Base-Base interactions energy: -554.899 where: short stacking energy: -245.119 Base-Backbone interact. energy: 0.718 local terms energy: -267.194013 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -785.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.162470 (E_RNA) where: Base-Base interactions energy: -529.824 where: short stacking energy: -223.540 Base-Backbone interact. energy: -2.143 local terms energy: -253.194807 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -36.329 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -707.129639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.129639 (E_RNA) where: Base-Base interactions energy: -475.095 where: short stacking energy: -205.243 Base-Backbone interact. energy: -0.988 local terms energy: -231.047466 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -50.528 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -641.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.139201 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -181.060 Base-Backbone interact. energy: 3.539 local terms energy: -235.595140 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -51.439 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -565.191572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191572 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -146.866 Base-Backbone interact. energy: -2.448 local terms energy: -200.538952 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -35.610 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -416.532181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.532181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.532181 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.124 local terms energy: -172.202717 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -408.625465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.625465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625465 (E_RNA) where: Base-Base interactions energy: -241.367 where: short stacking energy: -114.649 Base-Backbone interact. energy: -1.601 local terms energy: -165.658312 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -273.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.167919 (E_RNA) where: Base-Base interactions energy: -123.051 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.661 local terms energy: -149.455912 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: 1.781 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -900.290182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.290182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.290182 (E_RNA) where: Base-Base interactions energy: -629.695 where: short stacking energy: -292.383 Base-Backbone interact. energy: -0.603 local terms energy: -269.992550 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -84.622 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -831.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.928240 (E_RNA) where: Base-Base interactions energy: -563.817 where: short stacking energy: -243.501 Base-Backbone interact. energy: -1.501 local terms energy: -266.609989 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -837.781266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.781266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.781266 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -252.562 Base-Backbone interact. energy: -1.669 local terms energy: -279.972568 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -785.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.127912 (E_RNA) where: Base-Base interactions energy: -537.663 where: short stacking energy: -235.834 Base-Backbone interact. energy: -1.897 local terms energy: -245.567400 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -749.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.025357 (E_RNA) where: Base-Base interactions energy: -508.273 where: short stacking energy: -227.936 Base-Backbone interact. energy: 0.848 local terms energy: -241.599844 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -68.949 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -617.681977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.681977 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -180.623 Base-Backbone interact. energy: -0.563 local terms energy: -225.033041 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -607.812459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812459 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.538 local terms energy: -222.968815 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -436.406463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.406463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.406463 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.235 local terms energy: -189.120878 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -418.381981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.381981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.381981 (E_RNA) where: Base-Base interactions energy: -253.845 where: short stacking energy: -133.687 Base-Backbone interact. energy: -1.798 local terms energy: -162.739771 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -228.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.090462 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.877 local terms energy: -149.514816 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: 4.910 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -888.248186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.248186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.248186 (E_RNA) where: Base-Base interactions energy: -597.464 where: short stacking energy: -279.055 Base-Backbone interact. energy: -2.219 local terms energy: -288.564945 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -83.560 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -837.971061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.971061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.971061 (E_RNA) where: Base-Base interactions energy: -570.126 where: short stacking energy: -244.805 Base-Backbone interact. energy: 1.042 local terms energy: -268.886754 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -830.533925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.533925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.533925 (E_RNA) where: Base-Base interactions energy: -559.491 where: short stacking energy: -254.732 Base-Backbone interact. energy: -0.755 local terms energy: -270.287830 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -818.725455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.725455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.725455 (E_RNA) where: Base-Base interactions energy: -554.648 where: short stacking energy: -250.135 Base-Backbone interact. energy: -2.811 local terms energy: -261.266512 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -737.009707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.009707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.009707 (E_RNA) where: Base-Base interactions energy: -496.712 where: short stacking energy: -222.103 Base-Backbone interact. energy: -1.300 local terms energy: -238.997159 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -63.431 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -641.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.832514 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -185.450 Base-Backbone interact. energy: -1.688 local terms energy: -224.721296 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -28.534 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -598.858443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858443 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -183.038 Base-Backbone interact. energy: -2.927 local terms energy: -213.323157 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -459.008386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.008386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.008386 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -143.530 Base-Backbone interact. energy: 1.653 local terms energy: -204.084500 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -31.563 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -444.150026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.150026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.150026 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -139.735 Base-Backbone interact. energy: -1.019 local terms energy: -200.516531 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -19.407 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: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -236.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150223 (E_RNA) where: Base-Base interactions energy: -82.289 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.235 local terms energy: -153.626295 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -884.081786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.081786 (E_RNA) where: Base-Base interactions energy: -595.245 where: short stacking energy: -261.089 Base-Backbone interact. energy: -1.890 local terms energy: -286.946850 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -81.524 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -851.560637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.560637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.560637 (E_RNA) where: Base-Base interactions energy: -584.378 where: short stacking energy: -261.887 Base-Backbone interact. energy: -0.172 local terms energy: -267.010541 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -792.101734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.101734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.101734 (E_RNA) where: Base-Base interactions energy: -538.306 where: short stacking energy: -248.048 Base-Backbone interact. energy: -1.877 local terms energy: -251.918910 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -791.480911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.480911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.480911 (E_RNA) where: Base-Base interactions energy: -528.525 where: short stacking energy: -233.985 Base-Backbone interact. energy: -1.277 local terms energy: -261.678911 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -70.517 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -737.599463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.599463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.599463 (E_RNA) where: Base-Base interactions energy: -499.182 where: short stacking energy: -207.965 Base-Backbone interact. energy: -1.411 local terms energy: -237.007441 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -610.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901209 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -179.349 Base-Backbone interact. energy: -1.142 local terms energy: -210.642845 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -41.031 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -568.941356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941356 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -168.279 Base-Backbone interact. energy: -1.985 local terms energy: -203.983407 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -435.841329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.841329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.841329 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -135.774 Base-Backbone interact. energy: -1.059 local terms energy: -191.503519 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -21.393 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -346.646324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.646324 (E_RNA) where: Base-Base interactions energy: -175.054 where: short stacking energy: -99.365 Base-Backbone interact. energy: 0.854 local terms energy: -172.446629 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -9.171 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -225.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.989065 (E_RNA) where: Base-Base interactions energy: -89.706 where: short stacking energy: -85.966 Base-Backbone interact. energy: 0.472 local terms energy: -136.755123 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -895.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.056834 (E_RNA) where: Base-Base interactions energy: -615.192 where: short stacking energy: -268.615 Base-Backbone interact. energy: -0.562 local terms energy: -279.303494 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -84.448 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: 142 Temperature: 0.950000 Total energy: -829.585718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.585718 (E_RNA) where: Base-Base interactions energy: -567.579 where: short stacking energy: -249.801 Base-Backbone interact. energy: -0.896 local terms energy: -261.110580 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -38.061 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -820.027501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.027501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.027501 (E_RNA) where: Base-Base interactions energy: -572.586 where: short stacking energy: -236.400 Base-Backbone interact. energy: -0.611 local terms energy: -246.829919 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -747.504654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.504654 (E_RNA) where: Base-Base interactions energy: -508.666 where: short stacking energy: -222.535 Base-Backbone interact. energy: 0.755 local terms energy: -239.593879 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -28.919 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -771.521055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.521055 (E_RNA) where: Base-Base interactions energy: -515.671 where: short stacking energy: -231.462 Base-Backbone interact. energy: -1.501 local terms energy: -254.349415 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -639.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745102 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -181.371 Base-Backbone interact. energy: -1.635 local terms energy: -213.825941 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -49.377 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -568.233279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233279 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -188.608 Base-Backbone interact. energy: 2.716 local terms energy: -197.094728 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -436.252684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.252684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.252684 (E_RNA) where: Base-Base interactions energy: -236.695 where: short stacking energy: -130.896 Base-Backbone interact. energy: -1.213 local terms energy: -198.344074 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -350.236579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.236579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.236579 (E_RNA) where: Base-Base interactions energy: -179.163 where: short stacking energy: -100.029 Base-Backbone interact. energy: 0.393 local terms energy: -171.467092 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -212.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427979 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -60.802 Base-Backbone interact. energy: 5.087 local terms energy: -144.265994 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: 11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -879.019557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.019557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.019557 (E_RNA) where: Base-Base interactions energy: -601.086 where: short stacking energy: -279.951 Base-Backbone interact. energy: -0.819 local terms energy: -277.114255 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -81.288 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: 143 Temperature: 0.950000 Total energy: -846.325623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.325623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.325623 (E_RNA) where: Base-Base interactions energy: -584.687 where: short stacking energy: -246.278 Base-Backbone interact. energy: -0.728 local terms energy: -260.909985 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -67.242 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -816.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.292654 (E_RNA) where: Base-Base interactions energy: -561.545 where: short stacking energy: -247.357 Base-Backbone interact. energy: -0.690 local terms energy: -254.058594 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -71.379 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -790.660822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.660822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.660822 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -246.240 Base-Backbone interact. energy: -1.711 local terms energy: -248.623378 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -30.890 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -757.811356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.811356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.811356 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -222.561 Base-Backbone interact. energy: 0.738 local terms energy: -253.119039 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -35.101 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -634.191426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.191426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.191426 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -187.880 Base-Backbone interact. energy: -1.191 local terms energy: -213.898568 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -551.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753838 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.990 local terms energy: -190.751888 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -393.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.320146 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.596 local terms energy: -160.846060 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -341.901330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.901330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.901330 (E_RNA) where: Base-Base interactions energy: -177.675 where: short stacking energy: -105.517 Base-Backbone interact. energy: -0.913 local terms energy: -163.313198 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -227.501490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.501490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.501490 (E_RNA) where: Base-Base interactions energy: -84.319 where: short stacking energy: -78.746 Base-Backbone interact. energy: 1.734 local terms energy: -144.916167 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: 1.885 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -876.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.669974 (E_RNA) where: Base-Base interactions energy: -613.788 where: short stacking energy: -267.391 Base-Backbone interact. energy: 0.373 local terms energy: -263.255466 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -36.331 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -867.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.008259 (E_RNA) where: Base-Base interactions energy: -598.220 where: short stacking energy: -269.955 Base-Backbone interact. energy: -0.509 local terms energy: -268.279204 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -829.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.852594 (E_RNA) where: Base-Base interactions energy: -568.230 where: short stacking energy: -246.105 Base-Backbone interact. energy: -0.352 local terms energy: -261.271193 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -67.887 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -804.734744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.734744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.734744 (E_RNA) where: Base-Base interactions energy: -555.448 where: short stacking energy: -233.770 Base-Backbone interact. energy: 0.374 local terms energy: -249.661712 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -73.699 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -728.395006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.395006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.395006 (E_RNA) where: Base-Base interactions energy: -472.324 where: short stacking energy: -208.825 Base-Backbone interact. energy: -3.438 local terms energy: -252.632854 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -54.911 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: 144 Temperature: 1.150000 Total energy: -683.231671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.231671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.231671 (E_RNA) where: Base-Base interactions energy: -461.622 where: short stacking energy: -201.427 Base-Backbone interact. energy: -1.726 local terms energy: -219.883712 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.251 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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -517.554678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554678 (E_RNA) where: Base-Base interactions energy: -332.753 where: short stacking energy: -164.700 Base-Backbone interact. energy: -1.481 local terms energy: -183.321106 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -34.819 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -434.443631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.443631 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.830 local terms energy: -174.063620 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -5.898 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -338.793032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.793032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.793032 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.597 local terms energy: -155.357543 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -226.422756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422756 (E_RNA) where: Base-Base interactions energy: -81.544 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.943 local terms energy: -143.935611 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: 7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -863.624097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.624097 (E_RNA) where: Base-Base interactions energy: -581.676 where: short stacking energy: -262.499 Base-Backbone interact. energy: -1.849 local terms energy: -280.099043 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -858.578606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.578606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.578606 (E_RNA) where: Base-Base interactions energy: -585.213 where: short stacking energy: -253.744 Base-Backbone interact. energy: -1.330 local terms energy: -272.035688 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -835.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.923270 (E_RNA) where: Base-Base interactions energy: -559.723 where: short stacking energy: -248.394 Base-Backbone interact. energy: -1.181 local terms energy: -275.019359 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -70.461 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -795.117589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.117589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.117589 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -240.518 Base-Backbone interact. energy: -1.077 local terms energy: -249.450463 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -65.217 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -717.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.839385 (E_RNA) where: Base-Base interactions energy: -507.043 where: short stacking energy: -216.841 Base-Backbone interact. energy: -1.818 local terms energy: -208.978529 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -678.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.553005 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -194.218 Base-Backbone interact. energy: -1.370 local terms energy: -229.487438 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -577.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353289 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.668 local terms energy: -194.850355 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -409.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.722207 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -119.672 Base-Backbone interact. energy: -2.592 local terms energy: -164.455891 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -6.024 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -376.856297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.856297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.856297 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -101.951 Base-Backbone interact. energy: 0.624 local terms energy: -172.740955 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -232.277464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.277464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277464 (E_RNA) where: Base-Base interactions energy: -79.429 where: short stacking energy: -75.075 Base-Backbone interact. energy: 0.026 local terms energy: -152.874956 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: 0.817 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -863.865522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.865522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.865522 (E_RNA) where: Base-Base interactions energy: -585.485 where: short stacking energy: -264.724 Base-Backbone interact. energy: -3.021 local terms energy: -275.359289 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -72.013 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -868.645767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.645767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.645767 (E_RNA) where: Base-Base interactions energy: -596.427 where: short stacking energy: -257.124 Base-Backbone interact. energy: -0.931 local terms energy: -271.286982 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -81.076 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -844.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.067624 (E_RNA) where: Base-Base interactions energy: -576.658 where: short stacking energy: -244.109 Base-Backbone interact. energy: -0.849 local terms energy: -266.561072 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -750.329476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.329476 (E_RNA) where: Base-Base interactions energy: -505.365 where: short stacking energy: -207.978 Base-Backbone interact. energy: -2.514 local terms energy: -242.450284 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -714.051266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.051266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.051266 (E_RNA) where: Base-Base interactions energy: -472.841 where: short stacking energy: -218.685 Base-Backbone interact. energy: -0.613 local terms energy: -240.596844 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -707.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.268901 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -207.702 Base-Backbone interact. energy: -0.182 local terms energy: -242.437722 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -581.267162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267162 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -169.914 Base-Backbone interact. energy: 0.765 local terms energy: -202.076326 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -435.066003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.066003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.066003 (E_RNA) where: Base-Base interactions energy: -255.121 where: short stacking energy: -146.661 Base-Backbone interact. energy: 2.721 local terms energy: -182.665752 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -369.215026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.215026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.215026 (E_RNA) where: Base-Base interactions energy: -180.414 where: short stacking energy: -102.990 Base-Backbone interact. energy: -2.734 local terms energy: -186.066559 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -216.940991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940991 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -48.227 Base-Backbone interact. energy: 1.339 local terms energy: -147.278739 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -31.709 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -858.146784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.146784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.146784 (E_RNA) where: Base-Base interactions energy: -591.081 where: short stacking energy: -241.293 Base-Backbone interact. energy: -1.803 local terms energy: -265.261985 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -820.921482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.921482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.921482 (E_RNA) where: Base-Base interactions energy: -551.165 where: short stacking energy: -236.651 Base-Backbone interact. energy: -1.264 local terms energy: -268.492446 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -72.188 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -844.861388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.861388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861388 (E_RNA) where: Base-Base interactions energy: -560.309 where: short stacking energy: -257.072 Base-Backbone interact. energy: -1.159 local terms energy: -283.393654 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -74.402 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -749.833385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.833385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.833385 (E_RNA) where: Base-Base interactions energy: -499.682 where: short stacking energy: -215.949 Base-Backbone interact. energy: -2.335 local terms energy: -247.816336 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -68.471 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -648.942109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.942109 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -196.642 Base-Backbone interact. energy: 0.112 local terms energy: -222.759202 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -656.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.966219 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.362 local terms energy: -209.773524 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -576.047418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047418 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.842 local terms energy: -198.809885 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.432 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -385.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663592 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -131.551 Base-Backbone interact. energy: 1.325 local terms energy: -160.911494 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -401.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.917761 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -119.471 Base-Backbone interact. energy: 2.098 local terms energy: -175.935271 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -234.549004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.549004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549004 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -76.037 Base-Backbone interact. energy: 0.673 local terms energy: -147.980032 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: 0.183 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -847.614795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.614795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.614795 (E_RNA) where: Base-Base interactions energy: -575.162 where: short stacking energy: -237.390 Base-Backbone interact. energy: -2.093 local terms energy: -270.359966 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -855.390860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.390860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.390860 (E_RNA) where: Base-Base interactions energy: -575.525 where: short stacking energy: -249.520 Base-Backbone interact. energy: -0.824 local terms energy: -279.041922 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -40.001 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -828.556257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.556257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.556257 (E_RNA) where: Base-Base interactions energy: -564.448 where: short stacking energy: -253.554 Base-Backbone interact. energy: -2.271 local terms energy: -261.837140 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -779.083204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.083204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.083204 (E_RNA) where: Base-Base interactions energy: -522.874 where: short stacking energy: -225.765 Base-Backbone interact. energy: -1.419 local terms energy: -254.789802 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -66.224 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -675.500534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.500534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500534 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -207.805 Base-Backbone interact. energy: 2.947 local terms energy: -245.959429 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -62.291 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -665.029376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.029376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.029376 (E_RNA) where: Base-Base interactions energy: -450.695 where: short stacking energy: -198.358 Base-Backbone interact. energy: 1.020 local terms energy: -215.353947 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -50.654 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -591.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023437 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.791 local terms energy: -215.812776 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -362.207893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.207893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.207893 (E_RNA) where: Base-Base interactions energy: -194.176 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.763 local terms energy: -167.269163 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -7.208 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -339.315718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.315718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.315718 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.985 local terms energy: -145.609318 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -248.680277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.680277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.680277 (E_RNA) where: Base-Base interactions energy: -99.091 where: short stacking energy: -82.458 Base-Backbone interact. energy: 2.180 local terms energy: -151.769189 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: 1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -863.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.690821 (E_RNA) where: Base-Base interactions energy: -587.763 where: short stacking energy: -262.856 Base-Backbone interact. energy: 1.438 local terms energy: -277.365277 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -73.413 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -848.843950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.843950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.843950 (E_RNA) where: Base-Base interactions energy: -590.230 where: short stacking energy: -245.889 Base-Backbone interact. energy: -1.697 local terms energy: -256.916869 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -845.730515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.730515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.730515 (E_RNA) where: Base-Base interactions energy: -585.350 where: short stacking energy: -257.267 Base-Backbone interact. energy: -0.866 local terms energy: -259.514744 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -793.443709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.443709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443709 (E_RNA) where: Base-Base interactions energy: -524.925 where: short stacking energy: -241.244 Base-Backbone interact. energy: -1.333 local terms energy: -267.185713 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -75.507 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -715.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.832458 (E_RNA) where: Base-Base interactions energy: -465.147 where: short stacking energy: -223.345 Base-Backbone interact. energy: -0.004 local terms energy: -250.682233 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -599.575992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575992 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -185.422 Base-Backbone interact. energy: -2.037 local terms energy: -210.968281 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -633.143222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.143222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.143222 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -183.148 Base-Backbone interact. energy: -0.669 local terms energy: -217.128285 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -384.158842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.158842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.158842 (E_RNA) where: Base-Base interactions energy: -199.721 where: short stacking energy: -122.501 Base-Backbone interact. energy: -1.099 local terms energy: -183.338213 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -21.230 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -345.182359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.182359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.182359 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.470 local terms energy: -164.528250 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: 4.973 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -218.555371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.555371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.555371 (E_RNA) where: Base-Base interactions energy: -77.731 where: short stacking energy: -66.009 Base-Backbone interact. energy: -1.193 local terms energy: -139.631970 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: 9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -857.570083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.570083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.570083 (E_RNA) where: Base-Base interactions energy: -587.543 where: short stacking energy: -257.040 Base-Backbone interact. energy: -1.883 local terms energy: -268.144039 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -868.108226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.108226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.108226 (E_RNA) where: Base-Base interactions energy: -591.980 where: short stacking energy: -255.750 Base-Backbone interact. energy: -0.063 local terms energy: -276.065162 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -825.176489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.176489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.176489 (E_RNA) where: Base-Base interactions energy: -549.763 where: short stacking energy: -230.556 Base-Backbone interact. energy: -1.973 local terms energy: -273.439728 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -73.649 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -819.516281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.516281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.516281 (E_RNA) where: Base-Base interactions energy: -559.363 where: short stacking energy: -253.369 Base-Backbone interact. energy: -0.555 local terms energy: -259.598260 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -77.292 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -729.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.980586 (E_RNA) where: Base-Base interactions energy: -481.866 where: short stacking energy: -228.021 Base-Backbone interact. energy: 0.406 local terms energy: -248.520503 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -596.243797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243797 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -191.964 Base-Backbone interact. energy: 0.113 local terms energy: -226.963098 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -626.980254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.980254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.980254 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -171.961 Base-Backbone interact. energy: -1.586 local terms energy: -222.536019 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -387.884181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.884181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.884181 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.890 local terms energy: -165.772836 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -320.033583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.033583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.033583 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -104.470 Base-Backbone interact. energy: -2.005 local terms energy: -162.222379 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -18.543 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -224.305031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.305031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305031 (E_RNA) where: Base-Base interactions energy: -82.095 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.893 local terms energy: -141.317911 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -821.836831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.836831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.836831 (E_RNA) where: Base-Base interactions energy: -557.264 where: short stacking energy: -249.613 Base-Backbone interact. energy: -1.038 local terms energy: -263.534355 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -68.341 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -821.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.656123 (E_RNA) where: Base-Base interactions energy: -566.870 where: short stacking energy: -257.044 Base-Backbone interact. energy: -1.460 local terms energy: -253.326249 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -72.595 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -834.296684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.296684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.296684 (E_RNA) where: Base-Base interactions energy: -583.751 where: short stacking energy: -254.149 Base-Backbone interact. energy: -1.566 local terms energy: -248.980338 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -67.694 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -794.683262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.683262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.683262 (E_RNA) where: Base-Base interactions energy: -564.347 where: short stacking energy: -249.078 Base-Backbone interact. energy: -0.350 local terms energy: -229.986455 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -738.956056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.956056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.956056 (E_RNA) where: Base-Base interactions energy: -499.540 where: short stacking energy: -235.843 Base-Backbone interact. energy: -0.899 local terms energy: -238.517710 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -651.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.131817 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -177.318 Base-Backbone interact. energy: -1.171 local terms energy: -215.995116 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -567.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001847 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.942 local terms energy: -220.270463 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -323.947512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.947512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.947512 (E_RNA) where: Base-Base interactions energy: -161.859 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.368 local terms energy: -161.720639 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.400 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -363.299938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.299938 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.782 local terms energy: -165.577675 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -227.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.588389 (E_RNA) where: Base-Base interactions energy: -87.935 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.415 local terms energy: -139.238993 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: 0.311 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -854.083956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.083956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.083956 (E_RNA) where: Base-Base interactions energy: -578.394 where: short stacking energy: -253.424 Base-Backbone interact. energy: -1.403 local terms energy: -274.286826 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -822.913252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.913252 (E_RNA) where: Base-Base interactions energy: -556.639 where: short stacking energy: -244.258 Base-Backbone interact. energy: -0.790 local terms energy: -265.484022 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -71.277 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -822.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.167551 (E_RNA) where: Base-Base interactions energy: -559.642 where: short stacking energy: -243.324 Base-Backbone interact. energy: -0.439 local terms energy: -262.086871 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -61.590 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -786.786902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.786902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.786902 (E_RNA) where: Base-Base interactions energy: -528.216 where: short stacking energy: -224.023 Base-Backbone interact. energy: -1.387 local terms energy: -257.183844 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -728.747500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.747500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.747500 (E_RNA) where: Base-Base interactions energy: -486.613 where: short stacking energy: -224.325 Base-Backbone interact. energy: -2.463 local terms energy: -239.671749 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -69.419 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -669.260520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.260520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.260520 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -198.362 Base-Backbone interact. energy: -0.409 local terms energy: -231.934371 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -48.375 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -571.661734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661734 (E_RNA) where: Base-Base interactions energy: -370.905 where: short stacking energy: -173.517 Base-Backbone interact. energy: -1.340 local terms energy: -199.416927 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -29.710 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -355.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.719397 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -117.503 Base-Backbone interact. energy: 0.232 local terms energy: -171.485690 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -9.951 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -252.247970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.247970 (E_RNA) where: Base-Base interactions energy: -95.984 where: short stacking energy: -91.140 Base-Backbone interact. energy: 0.481 local terms energy: -156.745037 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: 4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -333.964346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.964346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.964346 (E_RNA) where: Base-Base interactions energy: -189.019 where: short stacking energy: -107.766 Base-Backbone interact. energy: -1.205 local terms energy: -143.740274 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -889.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.754522 (E_RNA) where: Base-Base interactions energy: -597.035 where: short stacking energy: -267.240 Base-Backbone interact. energy: -2.629 local terms energy: -290.091088 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -856.918381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.918381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.918381 (E_RNA) where: Base-Base interactions energy: -587.937 where: short stacking energy: -245.336 Base-Backbone interact. energy: -1.719 local terms energy: -267.262691 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -785.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.024013 (E_RNA) where: Base-Base interactions energy: -528.135 where: short stacking energy: -226.484 Base-Backbone interact. energy: -0.819 local terms energy: -256.070260 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -68.583 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -810.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.224420 (E_RNA) where: Base-Base interactions energy: -546.604 where: short stacking energy: -235.806 Base-Backbone interact. energy: 1.636 local terms energy: -265.256312 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -67.184 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -700.007481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.007481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.007481 (E_RNA) where: Base-Base interactions energy: -470.417 where: short stacking energy: -223.814 Base-Backbone interact. energy: -1.062 local terms energy: -228.529169 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -63.064 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: 153 Temperature: 1.150000 Total energy: -679.799508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.799508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.799508 (E_RNA) where: Base-Base interactions energy: -459.774 where: short stacking energy: -199.654 Base-Backbone interact. energy: -0.360 local terms energy: -219.665091 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -600.855353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855353 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -188.384 Base-Backbone interact. energy: -1.110 local terms energy: -213.906269 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -336.615280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.615280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.615280 (E_RNA) where: Base-Base interactions energy: -165.364 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.155 local terms energy: -171.096892 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -319.792724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.792724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792724 (E_RNA) where: Base-Base interactions energy: -166.480 where: short stacking energy: -109.023 Base-Backbone interact. energy: 1.898 local terms energy: -155.210730 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -344.254289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.254289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.254289 (E_RNA) where: Base-Base interactions energy: -190.107 where: short stacking energy: -112.371 Base-Backbone interact. energy: -2.019 local terms energy: -152.127757 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -881.484613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.484613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.484613 (E_RNA) where: Base-Base interactions energy: -591.687 where: short stacking energy: -273.875 Base-Backbone interact. energy: -1.582 local terms energy: -288.214898 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -850.184215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.184215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.184215 (E_RNA) where: Base-Base interactions energy: -590.910 where: short stacking energy: -251.391 Base-Backbone interact. energy: -2.540 local terms energy: -256.734451 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -809.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.914673 (E_RNA) where: Base-Base interactions energy: -562.690 where: short stacking energy: -251.137 Base-Backbone interact. energy: 3.719 local terms energy: -250.943417 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -768.687888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.687888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.687888 (E_RNA) where: Base-Base interactions energy: -512.928 where: short stacking energy: -226.109 Base-Backbone interact. energy: -3.080 local terms energy: -252.679722 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -683.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.660379 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -200.919 Base-Backbone interact. energy: -1.160 local terms energy: -233.496908 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -603.540231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540231 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -177.554 Base-Backbone interact. energy: -1.042 local terms energy: -190.281490 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -39.291 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -612.398408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.398408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398408 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -182.561 Base-Backbone interact. energy: 0.660 local terms energy: -201.255790 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -43.811 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -329.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156646 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.571 local terms energy: -159.134926 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -408.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.797633 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -99.024 Base-Backbone interact. energy: 1.737 local terms energy: -158.555640 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -233.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.605153 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.805 local terms energy: -142.028339 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -5.116 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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -850.818541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.818541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.818541 (E_RNA) where: Base-Base interactions energy: -577.843 where: short stacking energy: -238.958 Base-Backbone interact. energy: -0.833 local terms energy: -272.142012 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -867.414726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.414726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.414726 (E_RNA) where: Base-Base interactions energy: -599.704 where: short stacking energy: -263.892 Base-Backbone interact. energy: -1.237 local terms energy: -266.473386 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -71.188 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -825.496060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.496060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.496060 (E_RNA) where: Base-Base interactions energy: -547.891 where: short stacking energy: -226.561 Base-Backbone interact. energy: -2.448 local terms energy: -275.157550 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -69.287 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -747.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.698036 (E_RNA) where: Base-Base interactions energy: -504.796 where: short stacking energy: -248.640 Base-Backbone interact. energy: -2.097 local terms energy: -240.805518 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -714.013312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.013312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.013312 (E_RNA) where: Base-Base interactions energy: -485.578 where: short stacking energy: -217.662 Base-Backbone interact. energy: -1.115 local terms energy: -227.320845 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -615.449901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.449901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449901 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -181.096 Base-Backbone interact. energy: 1.799 local terms energy: -221.154460 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -545.761998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.761998 (E_RNA) where: Base-Base interactions energy: -340.746 where: short stacking energy: -166.718 Base-Backbone interact. energy: -1.506 local terms energy: -203.510367 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -410.083030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.083030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083030 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -110.162 Base-Backbone interact. energy: 0.528 local terms energy: -190.075880 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -9.461 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -318.633753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633753 (E_RNA) where: Base-Base interactions energy: -175.408 where: short stacking energy: -114.250 Base-Backbone interact. energy: 0.467 local terms energy: -143.692950 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -223.078815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.078815 (E_RNA) where: Base-Base interactions energy: -70.366 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.945 local terms energy: -151.767686 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: 7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -886.565300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.565300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.565300 (E_RNA) where: Base-Base interactions energy: -609.786 where: short stacking energy: -267.427 Base-Backbone interact. energy: 0.383 local terms energy: -277.162681 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -75.003 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -862.940054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.940054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.940054 (E_RNA) where: Base-Base interactions energy: -599.570 where: short stacking energy: -262.842 Base-Backbone interact. energy: -3.193 local terms energy: -260.176670 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -70.042 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -836.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.545638 (E_RNA) where: Base-Base interactions energy: -571.296 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.625 local terms energy: -264.624697 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -75.951 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: 156 Temperature: 1.050000 Total energy: -758.157935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.157935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.157935 (E_RNA) where: Base-Base interactions energy: -521.591 where: short stacking energy: -253.323 Base-Backbone interact. energy: -2.622 local terms energy: -233.945424 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -65.162 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -743.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.248209 (E_RNA) where: Base-Base interactions energy: -492.020 where: short stacking energy: -219.069 Base-Backbone interact. energy: 0.178 local terms energy: -251.406198 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -615.573227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.573227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.573227 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.173 local terms energy: -215.589326 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -510.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422395 (E_RNA) where: Base-Base interactions energy: -325.568 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.919 local terms energy: -183.935733 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.220 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -422.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.303131 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -112.741 Base-Backbone interact. energy: -1.190 local terms energy: -183.374482 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -21.881 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -317.691893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.691893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.691893 (E_RNA) where: Base-Base interactions energy: -164.530 where: short stacking energy: -86.056 Base-Backbone interact. energy: -1.520 local terms energy: -151.642245 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -235.669395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.669395 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -63.410 Base-Backbone interact. energy: 1.415 local terms energy: -146.227099 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: 0.861 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: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -872.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.221051 (E_RNA) where: Base-Base interactions energy: -576.713 where: short stacking energy: -269.719 Base-Backbone interact. energy: -2.646 local terms energy: -292.861717 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -852.441793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.441793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.441793 (E_RNA) where: Base-Base interactions energy: -585.913 where: short stacking energy: -257.683 Base-Backbone interact. energy: -0.755 local terms energy: -265.773308 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -70.881 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -824.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.836828 (E_RNA) where: Base-Base interactions energy: -560.727 where: short stacking energy: -250.283 Base-Backbone interact. energy: -1.555 local terms energy: -262.555102 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -749.654658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.654658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.654658 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -237.728 Base-Backbone interact. energy: 0.049 local terms energy: -245.459933 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -724.415219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.415219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.415219 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -212.944 Base-Backbone interact. energy: -1.259 local terms energy: -254.496545 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -629.001777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.001777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.001777 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -196.161 Base-Backbone interact. energy: 1.155 local terms energy: -208.276211 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -548.150363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150363 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.024 local terms energy: -197.822553 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -36.651 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -437.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.111807 (E_RNA) where: Base-Base interactions energy: -255.141 where: short stacking energy: -125.504 Base-Backbone interact. energy: 0.659 local terms energy: -182.629761 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -325.902451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902451 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.630 local terms energy: -168.497227 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: 5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -231.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.581026 (E_RNA) where: Base-Base interactions energy: -84.441 where: short stacking energy: -72.103 Base-Backbone interact. energy: 1.770 local terms energy: -148.909778 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -907.289779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.289779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.289779 (E_RNA) where: Base-Base interactions energy: -627.849 where: short stacking energy: -271.539 Base-Backbone interact. energy: -1.147 local terms energy: -278.293386 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -77.460 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -825.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.809857 (E_RNA) where: Base-Base interactions energy: -562.518 where: short stacking energy: -241.557 Base-Backbone interact. energy: -0.160 local terms energy: -263.132719 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -66.959 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -834.699949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.699949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.699949 (E_RNA) where: Base-Base interactions energy: -580.870 where: short stacking energy: -268.483 Base-Backbone interact. energy: -1.517 local terms energy: -252.312874 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -69.243 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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -761.961971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.961971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.961971 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -228.776 Base-Backbone interact. energy: 1.456 local terms energy: -257.510885 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -661.968125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.968125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968125 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.519 local terms energy: -228.881912 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -622.230390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.230390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.230390 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -156.430 Base-Backbone interact. energy: 0.035 local terms energy: -215.437362 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.445762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445762 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.602 local terms energy: -203.640661 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -470.374734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.374734 (E_RNA) where: Base-Base interactions energy: -280.675 where: short stacking energy: -145.252 Base-Backbone interact. energy: -1.835 local terms energy: -187.864578 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -29.947 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -363.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.496507 (E_RNA) where: Base-Base interactions energy: -211.629 where: short stacking energy: -109.624 Base-Backbone interact. energy: 1.458 local terms energy: -153.324702 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -249.706742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.706742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706742 (E_RNA) where: Base-Base interactions energy: -120.671 where: short stacking energy: -97.903 Base-Backbone interact. energy: -1.477 local terms energy: -127.558594 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -9.350 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -883.815985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.815985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.815985 (E_RNA) where: Base-Base interactions energy: -609.369 where: short stacking energy: -275.288 Base-Backbone interact. energy: -0.324 local terms energy: -274.123339 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -83.097 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -886.087495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.087495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.087495 (E_RNA) where: Base-Base interactions energy: -623.714 where: short stacking energy: -249.604 Base-Backbone interact. energy: -4.046 local terms energy: -258.328046 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -67.175 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -830.175134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.175134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.175134 (E_RNA) where: Base-Base interactions energy: -573.127 where: short stacking energy: -250.218 Base-Backbone interact. energy: -2.243 local terms energy: -254.804694 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -31.621 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -761.484156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.484156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.484156 (E_RNA) where: Base-Base interactions energy: -529.908 where: short stacking energy: -224.755 Base-Backbone interact. energy: 0.167 local terms energy: -231.743479 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -707.614335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.614335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.614335 (E_RNA) where: Base-Base interactions energy: -475.168 where: short stacking energy: -215.186 Base-Backbone interact. energy: -0.836 local terms energy: -231.610047 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -658.709222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.709222 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -183.429 Base-Backbone interact. energy: -1.461 local terms energy: -228.581291 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -575.430534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430534 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -189.880 Base-Backbone interact. energy: -0.450 local terms energy: -201.025625 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -425.064528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.064528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.064528 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.271 local terms energy: -175.468779 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -14.058 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -352.645673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.645673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.645673 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -114.153 Base-Backbone interact. energy: 2.338 local terms energy: -176.251949 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -226.311608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.311608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.311608 (E_RNA) where: Base-Base interactions energy: -87.564 where: short stacking energy: -76.449 Base-Backbone interact. energy: 3.477 local terms energy: -142.224757 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -887.316594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.316594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.316594 (E_RNA) where: Base-Base interactions energy: -622.212 where: short stacking energy: -265.760 Base-Backbone interact. energy: -2.699 local terms energy: -262.406201 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -866.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.135142 (E_RNA) where: Base-Base interactions energy: -588.259 where: short stacking energy: -248.972 Base-Backbone interact. energy: -0.276 local terms energy: -277.599952 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -78.856 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: 160 Temperature: 1.000000 Total energy: -808.849318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.849318 (E_RNA) where: Base-Base interactions energy: -557.151 where: short stacking energy: -244.483 Base-Backbone interact. energy: -0.786 local terms energy: -250.912353 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -756.392034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.392034 (E_RNA) where: Base-Base interactions energy: -512.728 where: short stacking energy: -224.300 Base-Backbone interact. energy: -1.221 local terms energy: -242.443317 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -691.360474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.360474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.360474 (E_RNA) where: Base-Base interactions energy: -453.601 where: short stacking energy: -201.037 Base-Backbone interact. energy: -0.964 local terms energy: -236.795237 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -39.400 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -666.263888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.263888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.263888 (E_RNA) where: Base-Base interactions energy: -455.871 where: short stacking energy: -196.332 Base-Backbone interact. energy: -0.842 local terms energy: -209.550548 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -536.232237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.232237 (E_RNA) where: Base-Base interactions energy: -336.037 where: short stacking energy: -162.601 Base-Backbone interact. energy: 0.345 local terms energy: -200.540253 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -446.746024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746024 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -151.471 Base-Backbone interact. energy: -1.794 local terms energy: -177.896565 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -19.785 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -295.190420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.190420 (E_RNA) where: Base-Base interactions energy: -135.782 where: short stacking energy: -88.002 Base-Backbone interact. energy: -1.847 local terms energy: -157.561430 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: 7.210 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: 160 Temperature: 1.350000 Total energy: -239.200315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.200315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.200315 (E_RNA) where: Base-Base interactions energy: -117.428 where: short stacking energy: -72.605 Base-Backbone interact. energy: -3.808 local terms energy: -117.963952 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: 9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -893.899334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.899334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.899334 (E_RNA) where: Base-Base interactions energy: -621.636 where: short stacking energy: -264.982 Base-Backbone interact. energy: -2.427 local terms energy: -269.836317 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -841.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.421679 (E_RNA) where: Base-Base interactions energy: -561.756 where: short stacking energy: -266.477 Base-Backbone interact. energy: -1.148 local terms energy: -278.517472 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -774.609764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.609764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.609764 (E_RNA) where: Base-Base interactions energy: -529.687 where: short stacking energy: -222.849 Base-Backbone interact. energy: 0.777 local terms energy: -245.699590 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -759.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.692374 (E_RNA) where: Base-Base interactions energy: -521.191 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.957 local terms energy: -237.544084 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -662.584603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.584603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.584603 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -204.354 Base-Backbone interact. energy: -1.959 local terms energy: -232.050024 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -26.599 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -654.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.378298 (E_RNA) where: Base-Base interactions energy: -448.164 where: short stacking energy: -204.637 Base-Backbone interact. energy: -0.981 local terms energy: -205.233405 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -560.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658389 (E_RNA) where: Base-Base interactions energy: -340.138 where: short stacking energy: -173.347 Base-Backbone interact. energy: 0.075 local terms energy: -220.595696 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -433.732188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.732188 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -133.140 Base-Backbone interact. energy: 0.299 local terms energy: -181.369366 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -19.058 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -304.764986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764986 (E_RNA) where: Base-Base interactions energy: -147.246 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.624 local terms energy: -156.894941 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -311.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.948186 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -75.581 Base-Backbone interact. energy: 0.705 local terms energy: -148.159251 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -899.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.006444 (E_RNA) where: Base-Base interactions energy: -612.973 where: short stacking energy: -275.169 Base-Backbone interact. energy: -0.861 local terms energy: -285.172196 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -47.814 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -849.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.928882 (E_RNA) where: Base-Base interactions energy: -573.698 where: short stacking energy: -243.954 Base-Backbone interact. energy: -2.049 local terms energy: -274.182000 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -775.759144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.759144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.759144 (E_RNA) where: Base-Base interactions energy: -535.094 where: short stacking energy: -231.385 Base-Backbone interact. energy: -1.020 local terms energy: -239.645191 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -61.211 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -752.331992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.331992 (E_RNA) where: Base-Base interactions energy: -508.099 where: short stacking energy: -217.149 Base-Backbone interact. energy: -2.991 local terms energy: -241.242644 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -703.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.342757 (E_RNA) where: Base-Base interactions energy: -484.670 where: short stacking energy: -196.173 Base-Backbone interact. energy: -0.001 local terms energy: -218.671964 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -645.518105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.518105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518105 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.678 local terms energy: -210.811293 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -560.166393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166393 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -164.856 Base-Backbone interact. energy: 0.230 local terms energy: -214.561114 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -41.219 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: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -448.863262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.863262 (E_RNA) where: Base-Base interactions energy: -267.550 where: short stacking energy: -122.268 Base-Backbone interact. energy: 0.501 local terms energy: -181.813480 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -318.650182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.650182 (E_RNA) where: Base-Base interactions energy: -156.288 where: short stacking energy: -107.636 Base-Backbone interact. energy: 1.244 local terms energy: -163.606424 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -277.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.825759 (E_RNA) where: Base-Base interactions energy: -127.687 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.550 local terms energy: -149.588291 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -880.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.489501 (E_RNA) where: Base-Base interactions energy: -606.491 where: short stacking energy: -265.049 Base-Backbone interact. energy: -0.257 local terms energy: -273.741351 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -78.522 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -847.497026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.497026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.497026 (E_RNA) where: Base-Base interactions energy: -574.176 where: short stacking energy: -263.200 Base-Backbone interact. energy: -1.834 local terms energy: -271.486590 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -814.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.906753 (E_RNA) where: Base-Base interactions energy: -564.842 where: short stacking energy: -242.745 Base-Backbone interact. energy: 1.007 local terms energy: -251.070975 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -746.365928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.365928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.365928 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -243.306 Base-Backbone interact. energy: -3.087 local terms energy: -232.791927 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -59.024 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -686.213062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.213062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.213062 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -191.267 Base-Backbone interact. energy: -1.362 local terms energy: -212.715324 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -629.912753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.912753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.912753 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -164.647 Base-Backbone interact. energy: -1.603 local terms energy: -230.819949 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -36.106 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -585.260789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260789 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -190.427 Base-Backbone interact. energy: -2.486 local terms energy: -201.419128 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -22.060 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -461.696488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696488 (E_RNA) where: Base-Base interactions energy: -273.522 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.144 local terms energy: -188.029881 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -24.282 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -283.720772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.720772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720772 (E_RNA) where: Base-Base interactions energy: -159.235 where: short stacking energy: -103.331 Base-Backbone interact. energy: 1.132 local terms energy: -125.617402 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -11.834 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -295.674485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.674485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.674485 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.832 local terms energy: -141.774087 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -880.925885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.925885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.925885 (E_RNA) where: Base-Base interactions energy: -591.551 where: short stacking energy: -263.523 Base-Backbone interact. energy: -0.088 local terms energy: -289.286268 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -849.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.382538 (E_RNA) where: Base-Base interactions energy: -578.879 where: short stacking energy: -253.889 Base-Backbone interact. energy: -0.336 local terms energy: -270.167727 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -71.004 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -789.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.178993 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -240.906 Base-Backbone interact. energy: -2.162 local terms energy: -241.798766 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -775.387786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.387786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.387786 (E_RNA) where: Base-Base interactions energy: -522.801 where: short stacking energy: -245.809 Base-Backbone interact. energy: -0.663 local terms energy: -251.923934 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -68.148 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -722.413127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.413127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.413127 (E_RNA) where: Base-Base interactions energy: -508.660 where: short stacking energy: -198.323 Base-Backbone interact. energy: -1.826 local terms energy: -211.927753 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -47.024 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -658.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.889420 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -194.331 Base-Backbone interact. energy: -1.206 local terms energy: -212.208910 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -551.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584143 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -157.208 Base-Backbone interact. energy: -2.148 local terms energy: -201.716655 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -468.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210151 (E_RNA) where: Base-Base interactions energy: -286.344 where: short stacking energy: -134.368 Base-Backbone interact. energy: 5.583 local terms energy: -187.449240 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -300.110202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.110202 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.895 local terms energy: -151.600345 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -251.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385560 (E_RNA) where: Base-Base interactions energy: -121.389 where: short stacking energy: -80.269 Base-Backbone interact. energy: 2.138 local terms energy: -132.135219 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -5.935 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -894.407908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.407908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.407908 (E_RNA) where: Base-Base interactions energy: -609.615 where: short stacking energy: -271.511 Base-Backbone interact. energy: 0.362 local terms energy: -285.155014 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -849.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.643013 (E_RNA) where: Base-Base interactions energy: -579.233 where: short stacking energy: -255.315 Base-Backbone interact. energy: -1.673 local terms energy: -268.737205 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -38.893 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -769.579552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.579552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.579552 (E_RNA) where: Base-Base interactions energy: -533.839 where: short stacking energy: -236.640 Base-Backbone interact. energy: 1.565 local terms energy: -237.305882 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -35.104 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -765.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.181182 (E_RNA) where: Base-Base interactions energy: -524.449 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.702 local terms energy: -240.030718 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -744.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.870867 (E_RNA) where: Base-Base interactions energy: -498.929 where: short stacking energy: -228.005 Base-Backbone interact. energy: -2.498 local terms energy: -243.443720 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -640.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449494 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -187.591 Base-Backbone interact. energy: -1.263 local terms energy: -222.110811 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -586.473769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473769 (E_RNA) where: Base-Base interactions energy: -360.492 where: short stacking energy: -180.728 Base-Backbone interact. energy: -1.182 local terms energy: -224.800054 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -440.521738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.521738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.521738 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.791 local terms energy: -191.177695 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -365.822633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.822633 (E_RNA) where: Base-Base interactions energy: -199.742 where: short stacking energy: -133.425 Base-Backbone interact. energy: 3.275 local terms energy: -169.356309 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -13.831 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -223.049169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.049169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.049169 (E_RNA) where: Base-Base interactions energy: -79.697 where: short stacking energy: -63.712 Base-Backbone interact. energy: 0.526 local terms energy: -143.879027 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.100 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -876.665475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.665475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.665475 (E_RNA) where: Base-Base interactions energy: -596.248 where: short stacking energy: -256.545 Base-Backbone interact. energy: 0.665 local terms energy: -281.081922 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -80.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -861.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.381281 (E_RNA) where: Base-Base interactions energy: -589.303 where: short stacking energy: -256.959 Base-Backbone interact. energy: -0.550 local terms energy: -271.527898 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -796.261195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.261195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.261195 (E_RNA) where: Base-Base interactions energy: -545.607 where: short stacking energy: -229.031 Base-Backbone interact. energy: 0.428 local terms energy: -251.081996 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -738.804398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.804398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.804398 (E_RNA) where: Base-Base interactions energy: -495.354 where: short stacking energy: -224.037 Base-Backbone interact. energy: -0.169 local terms energy: -243.281313 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -63.215 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -733.225841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.225841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.225841 (E_RNA) where: Base-Base interactions energy: -493.854 where: short stacking energy: -232.746 Base-Backbone interact. energy: -0.062 local terms energy: -239.309817 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -611.585290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.585290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585290 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -185.397 Base-Backbone interact. energy: 3.364 local terms energy: -224.793336 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -41.686 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -630.804607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.804607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.804607 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -189.418 Base-Backbone interact. energy: -1.184 local terms energy: -196.679523 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -466.652312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652312 (E_RNA) where: Base-Base interactions energy: -283.923 where: short stacking energy: -145.336 Base-Backbone interact. energy: 1.835 local terms energy: -184.564393 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -26.355 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -375.102658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.102658 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -104.420 Base-Backbone interact. energy: -1.586 local terms energy: -169.538634 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -222.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.135407 (E_RNA) where: Base-Base interactions energy: -95.808 where: short stacking energy: -76.815 Base-Backbone interact. energy: 0.500 local terms energy: -126.827144 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -874.406159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.406159 (E_RNA) where: Base-Base interactions energy: -607.954 where: short stacking energy: -271.409 Base-Backbone interact. energy: 0.292 local terms energy: -266.743667 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -876.316870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.316870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.316870 (E_RNA) where: Base-Base interactions energy: -596.771 where: short stacking energy: -270.194 Base-Backbone interact. energy: -1.530 local terms energy: -278.016571 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -78.538 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -808.976226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.976226 (E_RNA) where: Base-Base interactions energy: -553.766 where: short stacking energy: -246.959 Base-Backbone interact. energy: -1.751 local terms energy: -253.459729 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -754.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.124375 (E_RNA) where: Base-Base interactions energy: -508.914 where: short stacking energy: -219.642 Base-Backbone interact. energy: -1.633 local terms energy: -243.576542 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -70.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -716.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.651731 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -222.851 Base-Backbone interact. energy: -0.398 local terms energy: -226.738230 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -648.999512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.999512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.999512 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.004 local terms energy: -216.315313 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -600.144224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144224 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -174.124 Base-Backbone interact. energy: -2.181 local terms energy: -207.762999 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -450.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597826 (E_RNA) where: Base-Base interactions energy: -270.027 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.865 local terms energy: -179.705440 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -449.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.783080 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.895 local terms energy: -190.118455 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -228.510224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.510224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.510224 (E_RNA) where: Base-Base interactions energy: -75.821 where: short stacking energy: -65.395 Base-Backbone interact. energy: 1.970 local terms energy: -154.659576 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -876.702582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.702582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.702582 (E_RNA) where: Base-Base interactions energy: -597.025 where: short stacking energy: -266.144 Base-Backbone interact. energy: -1.058 local terms energy: -278.619507 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -85.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -876.466826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.466826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.466826 (E_RNA) where: Base-Base interactions energy: -594.685 where: short stacking energy: -272.689 Base-Backbone interact. energy: -1.842 local terms energy: -279.939723 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -83.338 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -774.106928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.106928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.106928 (E_RNA) where: Base-Base interactions energy: -524.637 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.623 local terms energy: -248.847333 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -55.304 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -779.010159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.010159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.010159 (E_RNA) where: Base-Base interactions energy: -543.362 where: short stacking energy: -226.736 Base-Backbone interact. energy: 0.389 local terms energy: -236.037422 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -682.992320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.992320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.992320 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -191.561 Base-Backbone interact. energy: -2.227 local terms energy: -232.296661 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -723.528480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.528480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.528480 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -217.079 Base-Backbone interact. energy: -0.831 local terms energy: -241.860053 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -62.646 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: 168 Temperature: 1.200000 Total energy: -627.838416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.838416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.838416 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -172.402 Base-Backbone interact. energy: -2.818 local terms energy: -213.213438 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -476.133395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133395 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.105 local terms energy: -184.300515 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -26.203 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -445.032092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.032092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.032092 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.490 local terms energy: -179.673864 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -240.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.272227 (E_RNA) where: Base-Base interactions energy: -86.272 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.550 local terms energy: -153.449989 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: 3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -869.488279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.488279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.488279 (E_RNA) where: Base-Base interactions energy: -605.653 where: short stacking energy: -256.900 Base-Backbone interact. energy: 0.295 local terms energy: -264.129910 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -885.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.417912 (E_RNA) where: Base-Base interactions energy: -591.599 where: short stacking energy: -267.579 Base-Backbone interact. energy: -0.995 local terms energy: -292.824019 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -787.242173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.242173 (E_RNA) where: Base-Base interactions energy: -542.767 where: short stacking energy: -241.861 Base-Backbone interact. energy: -1.544 local terms energy: -242.931573 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -750.676890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.676890 (E_RNA) where: Base-Base interactions energy: -504.909 where: short stacking energy: -216.621 Base-Backbone interact. energy: -0.560 local terms energy: -245.207219 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -679.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.197986 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -208.310 Base-Backbone interact. energy: -0.218 local terms energy: -232.029253 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -698.115708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.115708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.115708 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -208.527 Base-Backbone interact. energy: -1.514 local terms energy: -230.984419 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -58.416 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -654.456162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.456162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.456162 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -181.621 Base-Backbone interact. energy: 2.215 local terms energy: -212.537725 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -469.728979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.728979 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.876 local terms energy: -192.780786 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -35.722 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -430.633563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.633563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.633563 (E_RNA) where: Base-Base interactions energy: -262.215 where: short stacking energy: -127.204 Base-Backbone interact. energy: 0.038 local terms energy: -168.456048 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -202.665990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.665990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.665990 (E_RNA) where: Base-Base interactions energy: -59.162 where: short stacking energy: -49.062 Base-Backbone interact. energy: -1.113 local terms energy: -142.390883 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: 8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -894.378743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.378743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.378743 (E_RNA) where: Base-Base interactions energy: -624.894 where: short stacking energy: -278.463 Base-Backbone interact. energy: -1.570 local terms energy: -267.914846 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -868.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.521602 (E_RNA) where: Base-Base interactions energy: -583.383 where: short stacking energy: -264.801 Base-Backbone interact. energy: -2.062 local terms energy: -283.077492 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -776.312381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.312381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.312381 (E_RNA) where: Base-Base interactions energy: -518.683 where: short stacking energy: -219.818 Base-Backbone interact. energy: -1.291 local terms energy: -256.338718 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -52.856 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: 170 Temperature: 1.050000 Total energy: -775.528898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.528898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.528898 (E_RNA) where: Base-Base interactions energy: -515.317 where: short stacking energy: -215.156 Base-Backbone interact. energy: -1.738 local terms energy: -258.473788 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -65.388 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -738.864071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.864071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.864071 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -220.822 Base-Backbone interact. energy: -3.031 local terms energy: -241.018636 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -681.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.266943 (E_RNA) where: Base-Base interactions energy: -453.338 where: short stacking energy: -213.594 Base-Backbone interact. energy: -1.312 local terms energy: -226.617111 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -58.912 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -628.242405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.242405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.242405 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -189.776 Base-Backbone interact. energy: -1.815 local terms energy: -202.545373 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -431.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.060505 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -128.107 Base-Backbone interact. energy: -1.099 local terms energy: -178.515065 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -12.592 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -418.322415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.322415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.322415 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -107.561 Base-Backbone interact. energy: 5.396 local terms energy: -169.044129 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -14.734 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -237.402626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.402626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402626 (E_RNA) where: Base-Base interactions energy: -101.244 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.838 local terms energy: -135.320957 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -896.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.556127 (E_RNA) where: Base-Base interactions energy: -609.439 where: short stacking energy: -270.058 Base-Backbone interact. energy: -1.611 local terms energy: -285.506004 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -77.045 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -845.390481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.390481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.390481 (E_RNA) where: Base-Base interactions energy: -564.908 where: short stacking energy: -265.136 Base-Backbone interact. energy: -0.368 local terms energy: -280.114696 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -790.525516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.525516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.525516 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -220.048 Base-Backbone interact. energy: 0.608 local terms energy: -253.578107 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -753.236477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.236477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.236477 (E_RNA) where: Base-Base interactions energy: -511.728 where: short stacking energy: -205.173 Base-Backbone interact. energy: -0.686 local terms energy: -240.822279 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -747.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.241930 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -209.615 Base-Backbone interact. energy: -1.382 local terms energy: -226.057156 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -34.227 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -685.791014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.791014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.791014 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -194.999 Base-Backbone interact. energy: 0.482 local terms energy: -224.920967 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -67.381 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -640.052587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.052587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052587 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -191.662 Base-Backbone interact. energy: -1.169 local terms energy: -207.334010 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -45.123 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -445.610779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.610779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.610779 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.162 local terms energy: -188.560726 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -400.489445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.489445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.489445 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -111.953 Base-Backbone interact. energy: 1.829 local terms energy: -166.291365 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -14.010 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -237.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014565 (E_RNA) where: Base-Base interactions energy: -100.995 where: short stacking energy: -77.228 Base-Backbone interact. energy: 5.611 local terms energy: -141.630845 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -895.536470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.536470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.536470 (E_RNA) where: Base-Base interactions energy: -610.462 where: short stacking energy: -283.123 Base-Backbone interact. energy: -2.192 local terms energy: -282.882972 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -858.368590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.368590 (E_RNA) where: Base-Base interactions energy: -582.099 where: short stacking energy: -276.489 Base-Backbone interact. energy: -0.933 local terms energy: -275.336480 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -87.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -801.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818746 (E_RNA) where: Base-Base interactions energy: -551.470 where: short stacking energy: -249.519 Base-Backbone interact. energy: -0.783 local terms energy: -249.565040 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -764.371818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.371818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.371818 (E_RNA) where: Base-Base interactions energy: -536.156 where: short stacking energy: -231.254 Base-Backbone interact. energy: -2.587 local terms energy: -225.629129 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -51.079 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -754.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.508550 (E_RNA) where: Base-Base interactions energy: -528.787 where: short stacking energy: -224.838 Base-Backbone interact. energy: -1.206 local terms energy: -224.515396 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -67.240 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -698.545243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.545243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.545243 (E_RNA) where: Base-Base interactions energy: -462.891 where: short stacking energy: -203.279 Base-Backbone interact. energy: -2.021 local terms energy: -233.632767 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -58.636 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -651.555339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.555339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555339 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -200.323 Base-Backbone interact. energy: -0.614 local terms energy: -233.687852 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -451.156618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.156618 (E_RNA) where: Base-Base interactions energy: -271.054 where: short stacking energy: -130.281 Base-Backbone interact. energy: 3.538 local terms energy: -183.640857 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -375.596375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.596375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596375 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.880 local terms energy: -158.644282 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -233.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.422898 (E_RNA) where: Base-Base interactions energy: -82.175 where: short stacking energy: -68.987 Base-Backbone interact. energy: 4.324 local terms energy: -155.571825 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -28.133 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -897.059068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.059068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.059068 (E_RNA) where: Base-Base interactions energy: -617.952 where: short stacking energy: -275.178 Base-Backbone interact. energy: -2.631 local terms energy: -276.475610 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -78.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -869.318221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.318221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.318221 (E_RNA) where: Base-Base interactions energy: -585.316 where: short stacking energy: -275.361 Base-Backbone interact. energy: -0.303 local terms energy: -283.699161 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -797.267089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.267089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.267089 (E_RNA) where: Base-Base interactions energy: -534.630 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.964 local terms energy: -261.673033 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -63.099 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -776.073364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.073364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.073364 (E_RNA) where: Base-Base interactions energy: -520.020 where: short stacking energy: -236.926 Base-Backbone interact. energy: -0.698 local terms energy: -255.355608 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -66.331 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -722.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.436394 (E_RNA) where: Base-Base interactions energy: -506.196 where: short stacking energy: -230.860 Base-Backbone interact. energy: 0.025 local terms energy: -216.265038 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -46.195 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -703.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.606484 (E_RNA) where: Base-Base interactions energy: -468.757 where: short stacking energy: -214.944 Base-Backbone interact. energy: -0.135 local terms energy: -234.714324 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -651.678345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.678345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.678345 (E_RNA) where: Base-Base interactions energy: -457.502 where: short stacking energy: -172.416 Base-Backbone interact. energy: 0.073 local terms energy: -194.249372 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.602 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -434.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.032165 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.752 local terms energy: -174.897169 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -359.269822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.269822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.269822 (E_RNA) where: Base-Base interactions energy: -220.492 where: short stacking energy: -95.130 Base-Backbone interact. energy: 1.057 local terms energy: -139.834685 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -0.823 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -222.451731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.451731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.451731 (E_RNA) where: Base-Base interactions energy: -74.753 where: short stacking energy: -65.273 Base-Backbone interact. energy: 0.766 local terms energy: -148.465357 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: 7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -904.399882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.399882 (E_RNA) where: Base-Base interactions energy: -605.368 where: short stacking energy: -264.293 Base-Backbone interact. energy: -0.747 local terms energy: -298.285106 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -90.624 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -886.731989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.731989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.731989 (E_RNA) where: Base-Base interactions energy: -601.882 where: short stacking energy: -278.581 Base-Backbone interact. energy: -2.074 local terms energy: -282.776126 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -84.469 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -812.650509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.650509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.650509 (E_RNA) where: Base-Base interactions energy: -560.617 where: short stacking energy: -232.874 Base-Backbone interact. energy: 0.474 local terms energy: -252.507593 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -772.378390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.378390 (E_RNA) where: Base-Base interactions energy: -518.408 where: short stacking energy: -230.869 Base-Backbone interact. energy: 1.555 local terms energy: -255.525766 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -734.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.385671 (E_RNA) where: Base-Base interactions energy: -505.341 where: short stacking energy: -205.895 Base-Backbone interact. energy: -1.346 local terms energy: -227.698962 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -684.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.257213 (E_RNA) where: Base-Base interactions energy: -454.821 where: short stacking energy: -223.972 Base-Backbone interact. energy: -0.988 local terms energy: -228.448331 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -673.087719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.087719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.087719 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -195.705 Base-Backbone interact. energy: 0.929 local terms energy: -228.411811 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -50.130 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -466.742777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742777 (E_RNA) where: Base-Base interactions energy: -279.221 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.520 local terms energy: -187.001110 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -25.371 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -367.239186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239186 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -98.556 Base-Backbone interact. energy: 0.020 local terms energy: -176.043323 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -228.706863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.706863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.706863 (E_RNA) where: Base-Base interactions energy: -98.589 where: short stacking energy: -53.279 Base-Backbone interact. energy: 0.516 local terms energy: -130.633436 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: 14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -883.625866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.625866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.625866 (E_RNA) where: Base-Base interactions energy: -605.230 where: short stacking energy: -289.635 Base-Backbone interact. energy: -1.905 local terms energy: -276.490460 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -893.347175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.347175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.347175 (E_RNA) where: Base-Base interactions energy: -613.685 where: short stacking energy: -267.869 Base-Backbone interact. energy: -0.756 local terms energy: -278.906645 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -80.917 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: 175 Temperature: 1.000000 Total energy: -815.819336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.819336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.819336 (E_RNA) where: Base-Base interactions energy: -559.564 where: short stacking energy: -234.957 Base-Backbone interact. energy: -2.360 local terms energy: -253.895580 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -730.681507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.681507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.681507 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -217.986 Base-Backbone interact. energy: 0.634 local terms energy: -244.681595 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -727.400428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.400428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.400428 (E_RNA) where: Base-Base interactions energy: -496.135 where: short stacking energy: -206.404 Base-Backbone interact. energy: -1.832 local terms energy: -229.432839 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -709.369980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.369980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.369980 (E_RNA) where: Base-Base interactions energy: -498.976 where: short stacking energy: -210.370 Base-Backbone interact. energy: -0.517 local terms energy: -209.876774 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -49.603 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -617.597828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.597828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597828 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -177.077 Base-Backbone interact. energy: -0.786 local terms energy: -214.337998 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -479.291005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291005 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -141.248 Base-Backbone interact. energy: -1.188 local terms energy: -180.818466 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -357.045737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045737 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -105.291 Base-Backbone interact. energy: -1.727 local terms energy: -151.917660 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -239.384353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.384353 (E_RNA) where: Base-Base interactions energy: -121.342 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.155 local terms energy: -117.887494 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: 8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -888.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.700949 (E_RNA) where: Base-Base interactions energy: -604.274 where: short stacking energy: -276.696 Base-Backbone interact. energy: -0.375 local terms energy: -284.052319 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -88.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -885.208725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.208725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.208725 (E_RNA) where: Base-Base interactions energy: -613.088 where: short stacking energy: -278.884 Base-Backbone interact. energy: -1.188 local terms energy: -270.932546 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -82.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -802.456851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.456851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.456851 (E_RNA) where: Base-Base interactions energy: -548.505 where: short stacking energy: -233.184 Base-Backbone interact. energy: 1.608 local terms energy: -255.559707 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -69.884 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -764.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.522739 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -233.256 Base-Backbone interact. energy: 4.048 local terms energy: -244.099869 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -736.077987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.077987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.077987 (E_RNA) where: Base-Base interactions energy: -502.301 where: short stacking energy: -215.758 Base-Backbone interact. energy: -2.319 local terms energy: -231.458063 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -710.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.653407 (E_RNA) where: Base-Base interactions energy: -479.968 where: short stacking energy: -209.820 Base-Backbone interact. energy: -0.400 local terms energy: -230.286223 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -54.469 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -633.900687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.900687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900687 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.716 local terms energy: -210.502450 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -53.844 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -489.747578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747578 (E_RNA) where: Base-Base interactions energy: -286.824 where: short stacking energy: -133.723 Base-Backbone interact. energy: -1.147 local terms energy: -201.776304 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -363.002057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002057 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -115.996 Base-Backbone interact. energy: 4.709 local terms energy: -166.283373 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -254.659057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.659057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659057 (E_RNA) where: Base-Base interactions energy: -93.707 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.264 local terms energy: -160.687652 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -897.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.764458 (E_RNA) where: Base-Base interactions energy: -609.838 where: short stacking energy: -283.411 Base-Backbone interact. energy: -0.614 local terms energy: -287.312025 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -873.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.416046 (E_RNA) where: Base-Base interactions energy: -607.293 where: short stacking energy: -265.114 Base-Backbone interact. energy: 0.481 local terms energy: -266.604790 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -80.584 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -796.995431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.995431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.995431 (E_RNA) where: Base-Base interactions energy: -554.674 where: short stacking energy: -255.333 Base-Backbone interact. energy: -0.686 local terms energy: -241.635299 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -718.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.741046 (E_RNA) where: Base-Base interactions energy: -499.256 where: short stacking energy: -209.666 Base-Backbone interact. energy: -1.113 local terms energy: -218.371541 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -706.078860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.078860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.078860 (E_RNA) where: Base-Base interactions energy: -501.606 where: short stacking energy: -210.136 Base-Backbone interact. energy: 0.413 local terms energy: -204.885909 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -710.300026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.300026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.300026 (E_RNA) where: Base-Base interactions energy: -471.064 where: short stacking energy: -216.592 Base-Backbone interact. energy: 0.195 local terms energy: -239.431177 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -608.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087754 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.147 local terms energy: -201.506142 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.989 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: 177 Temperature: 1.250000 Total energy: -382.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.106803 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.362 local terms energy: -161.676774 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -447.624153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.624153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.624153 (E_RNA) where: Base-Base interactions energy: -271.242 where: short stacking energy: -138.926 Base-Backbone interact. energy: -2.208 local terms energy: -174.174397 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -225.718891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.718891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.718891 (E_RNA) where: Base-Base interactions energy: -76.587 where: short stacking energy: -71.859 Base-Backbone interact. energy: -1.949 local terms energy: -147.182294 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -885.784881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.784881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.784881 (E_RNA) where: Base-Base interactions energy: -613.395 where: short stacking energy: -289.496 Base-Backbone interact. energy: -1.197 local terms energy: -271.193064 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -80.838 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -889.382214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.382214 (E_RNA) where: Base-Base interactions energy: -600.313 where: short stacking energy: -266.412 Base-Backbone interact. energy: -1.722 local terms energy: -287.347974 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -785.321985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.321985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.321985 (E_RNA) where: Base-Base interactions energy: -522.159 where: short stacking energy: -224.719 Base-Backbone interact. energy: -0.629 local terms energy: -262.534051 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -764.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.441869 (E_RNA) where: Base-Base interactions energy: -513.023 where: short stacking energy: -214.872 Base-Backbone interact. energy: -1.188 local terms energy: -250.230304 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -61.289 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -725.895046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.895046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.895046 (E_RNA) where: Base-Base interactions energy: -484.679 where: short stacking energy: -216.988 Base-Backbone interact. energy: 0.505 local terms energy: -241.721823 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -697.566080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.566080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.566080 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -212.485 Base-Backbone interact. energy: -0.120 local terms energy: -214.081338 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -600.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481324 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -195.268 Base-Backbone interact. energy: -1.433 local terms energy: -203.711277 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.335 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -376.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632227 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -121.726 Base-Backbone interact. energy: -1.885 local terms energy: -167.160652 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -420.518107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.518107 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -124.547 Base-Backbone interact. energy: -1.200 local terms energy: -165.612843 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -14.236 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -291.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056961 (E_RNA) where: Base-Base interactions energy: -141.960 where: short stacking energy: -87.003 Base-Backbone interact. energy: 0.095 local terms energy: -149.191832 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -877.664944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.664944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.664944 (E_RNA) where: Base-Base interactions energy: -604.813 where: short stacking energy: -272.280 Base-Backbone interact. energy: -2.219 local terms energy: -270.632990 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -81.257 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -890.094884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.094884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.094884 (E_RNA) where: Base-Base interactions energy: -616.071 where: short stacking energy: -279.982 Base-Backbone interact. energy: 0.273 local terms energy: -274.296444 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -814.481517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.481517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.481517 (E_RNA) where: Base-Base interactions energy: -561.805 where: short stacking energy: -225.817 Base-Backbone interact. energy: -0.924 local terms energy: -251.752397 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -65.676 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: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -763.010506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.010506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.010506 (E_RNA) where: Base-Base interactions energy: -527.840 where: short stacking energy: -226.780 Base-Backbone interact. energy: 0.618 local terms energy: -235.789209 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -708.162222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.162222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.162222 (E_RNA) where: Base-Base interactions energy: -468.899 where: short stacking energy: -200.428 Base-Backbone interact. energy: -1.171 local terms energy: -238.091698 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -704.008380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.008380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.008380 (E_RNA) where: Base-Base interactions energy: -488.377 where: short stacking energy: -206.130 Base-Backbone interact. energy: 0.288 local terms energy: -215.919023 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -50.459 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -584.587588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587588 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -182.294 Base-Backbone interact. energy: 0.137 local terms energy: -221.396886 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -46.587 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: 179 Temperature: 1.250000 Total energy: -383.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.785647 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -110.526 Base-Backbone interact. energy: -0.463 local terms energy: -177.203027 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -431.572505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.572505 (E_RNA) where: Base-Base interactions energy: -272.293 where: short stacking energy: -126.389 Base-Backbone interact. energy: 1.688 local terms energy: -160.966929 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -19.188 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: 179 Temperature: 1.350000 Total energy: -326.220472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.220472 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.465 local terms energy: -168.824709 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -908.508821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.508821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.508821 (E_RNA) where: Base-Base interactions energy: -617.388 where: short stacking energy: -268.580 Base-Backbone interact. energy: -1.146 local terms energy: -289.974622 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -843.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.384953 (E_RNA) where: Base-Base interactions energy: -567.978 where: short stacking energy: -260.887 Base-Backbone interact. energy: -2.137 local terms energy: -273.269932 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -80.765 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -783.500593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.500593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.500593 (E_RNA) where: Base-Base interactions energy: -522.107 where: short stacking energy: -216.297 Base-Backbone interact. energy: -3.585 local terms energy: -257.808682 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -776.102170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.102170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.102170 (E_RNA) where: Base-Base interactions energy: -531.948 where: short stacking energy: -231.106 Base-Backbone interact. energy: -1.520 local terms energy: -242.634843 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -723.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.325817 (E_RNA) where: Base-Base interactions energy: -509.391 where: short stacking energy: -209.429 Base-Backbone interact. energy: -0.508 local terms energy: -213.426847 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -685.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.907321 (E_RNA) where: Base-Base interactions energy: -462.375 where: short stacking energy: -188.131 Base-Backbone interact. energy: 1.002 local terms energy: -224.533723 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -596.566238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566238 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -176.188 Base-Backbone interact. energy: -1.556 local terms energy: -204.986068 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -369.017006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017006 (E_RNA) where: Base-Base interactions energy: -197.918 where: short stacking energy: -124.803 Base-Backbone interact. energy: -1.316 local terms energy: -169.783511 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -422.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.716287 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.618 local terms energy: -162.643967 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -310.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539098 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -94.878 Base-Backbone interact. energy: 4.317 local terms energy: -158.708149 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -904.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.209661 (E_RNA) where: Base-Base interactions energy: -614.144 where: short stacking energy: -287.751 Base-Backbone interact. energy: -2.935 local terms energy: -287.129874 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -86.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -837.313639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.313639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.313639 (E_RNA) where: Base-Base interactions energy: -563.351 where: short stacking energy: -252.420 Base-Backbone interact. energy: -0.139 local terms energy: -273.823281 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -72.957 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -797.190486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.190486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190486 (E_RNA) where: Base-Base interactions energy: -547.140 where: short stacking energy: -227.532 Base-Backbone interact. energy: 0.066 local terms energy: -250.116940 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -759.720418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.720418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.720418 (E_RNA) where: Base-Base interactions energy: -513.904 where: short stacking energy: -225.881 Base-Backbone interact. energy: 1.205 local terms energy: -247.021561 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -687.142852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.142852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.142852 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -199.481 Base-Backbone interact. energy: 0.572 local terms energy: -218.283525 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -649.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229529 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -179.244 Base-Backbone interact. energy: -1.479 local terms energy: -224.887939 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -676.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.163646 (E_RNA) where: Base-Base interactions energy: -466.274 where: short stacking energy: -194.745 Base-Backbone interact. energy: -2.096 local terms energy: -207.793036 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -462.837650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.837650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837650 (E_RNA) where: Base-Base interactions energy: -264.927 where: short stacking energy: -140.585 Base-Backbone interact. energy: -1.017 local terms energy: -196.893950 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -403.440812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.440812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.440812 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -133.628 Base-Backbone interact. energy: -2.483 local terms energy: -173.162150 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -20.576 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: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -306.852028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.852028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.852028 (E_RNA) where: Base-Base interactions energy: -150.943 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.719 local terms energy: -155.189892 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -900.038179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.038179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.038179 (E_RNA) where: Base-Base interactions energy: -618.487 where: short stacking energy: -272.712 Base-Backbone interact. energy: -1.513 local terms energy: -280.038070 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -81.198 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -844.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.182503 (E_RNA) where: Base-Base interactions energy: -562.390 where: short stacking energy: -264.224 Base-Backbone interact. energy: -2.267 local terms energy: -279.525735 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -796.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.697429 (E_RNA) where: Base-Base interactions energy: -548.875 where: short stacking energy: -226.187 Base-Backbone interact. energy: -4.329 local terms energy: -243.493287 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -784.467728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.467728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.467728 (E_RNA) where: Base-Base interactions energy: -547.829 where: short stacking energy: -238.828 Base-Backbone interact. energy: -0.141 local terms energy: -236.497865 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -54.820 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -728.809731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.809731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.809731 (E_RNA) where: Base-Base interactions energy: -483.435 where: short stacking energy: -224.279 Base-Backbone interact. energy: 0.562 local terms energy: -245.936783 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -59.717 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -705.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.462455 (E_RNA) where: Base-Base interactions energy: -485.010 where: short stacking energy: -203.889 Base-Backbone interact. energy: 1.330 local terms energy: -221.782565 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -620.933769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.933769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.933769 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -160.771 Base-Backbone interact. energy: 1.765 local terms energy: -216.667300 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -49.616 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -551.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151275 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -149.321 Base-Backbone interact. energy: 1.428 local terms energy: -211.536982 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -30.650 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -357.502729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502729 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -106.679 Base-Backbone interact. energy: 2.580 local terms energy: -163.748157 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -12.414 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -286.937766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.937766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.937766 (E_RNA) where: Base-Base interactions energy: -130.539 where: short stacking energy: -80.747 Base-Backbone interact. energy: -1.587 local terms energy: -154.812021 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -911.415347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.415347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.415347 (E_RNA) where: Base-Base interactions energy: -624.880 where: short stacking energy: -284.021 Base-Backbone interact. energy: -1.602 local terms energy: -284.933050 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -844.430281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.430281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.430281 (E_RNA) where: Base-Base interactions energy: -566.327 where: short stacking energy: -252.760 Base-Backbone interact. energy: -0.005 local terms energy: -278.098106 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -801.739176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.739176 (E_RNA) where: Base-Base interactions energy: -557.466 where: short stacking energy: -229.625 Base-Backbone interact. energy: 0.710 local terms energy: -244.983399 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -767.810807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.810807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.810807 (E_RNA) where: Base-Base interactions energy: -530.293 where: short stacking energy: -233.619 Base-Backbone interact. energy: -0.851 local terms energy: -236.666526 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -65.864 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: 183 Temperature: 1.100000 Total energy: -751.401822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.401822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.401822 (E_RNA) where: Base-Base interactions energy: -499.132 where: short stacking energy: -216.843 Base-Backbone interact. energy: -0.004 local terms energy: -252.265707 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -70.367 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -706.036891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.036891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.036891 (E_RNA) where: Base-Base interactions energy: -471.037 where: short stacking energy: -200.628 Base-Backbone interact. energy: -2.021 local terms energy: -232.978795 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -625.900954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.900954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.900954 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -175.409 Base-Backbone interact. energy: 0.616 local terms energy: -205.864987 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.364 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -529.039891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039891 (E_RNA) where: Base-Base interactions energy: -343.639 where: short stacking energy: -154.550 Base-Backbone interact. energy: 0.449 local terms energy: -185.850157 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -457.775479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.775479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775479 (E_RNA) where: Base-Base interactions energy: -281.078 where: short stacking energy: -149.127 Base-Backbone interact. energy: 1.217 local terms energy: -177.913933 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -22.746 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -299.171775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.171775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.171775 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -103.020 Base-Backbone interact. energy: -2.118 local terms energy: -145.068190 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -12.985 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -894.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.244684 (E_RNA) where: Base-Base interactions energy: -614.364 where: short stacking energy: -277.770 Base-Backbone interact. energy: -3.110 local terms energy: -276.770983 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -857.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.648220 (E_RNA) where: Base-Base interactions energy: -576.163 where: short stacking energy: -271.539 Base-Backbone interact. energy: -1.044 local terms energy: -280.441983 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -784.471262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.471262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.471262 (E_RNA) where: Base-Base interactions energy: -530.727 where: short stacking energy: -250.401 Base-Backbone interact. energy: -1.435 local terms energy: -252.308780 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -67.004 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: 184 Temperature: 1.050000 Total energy: -778.740098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.740098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.740098 (E_RNA) where: Base-Base interactions energy: -541.533 where: short stacking energy: -237.657 Base-Backbone interact. energy: -0.681 local terms energy: -236.525891 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -711.059800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.059800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.059800 (E_RNA) where: Base-Base interactions energy: -485.044 where: short stacking energy: -217.691 Base-Backbone interact. energy: -0.921 local terms energy: -225.095280 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -715.330538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.330538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.330538 (E_RNA) where: Base-Base interactions energy: -493.787 where: short stacking energy: -200.458 Base-Backbone interact. energy: -1.524 local terms energy: -220.019329 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -632.673103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.673103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.673103 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -187.976 Base-Backbone interact. energy: -1.719 local terms energy: -212.409022 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -504.559906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.559906 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -158.634 Base-Backbone interact. energy: 0.308 local terms energy: -177.630953 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -424.026540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.026540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.026540 (E_RNA) where: Base-Base interactions energy: -259.789 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.512 local terms energy: -163.725563 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -225.427230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.427230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.427230 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -59.745 Base-Backbone interact. energy: -0.958 local terms energy: -154.172815 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: 5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -912.792051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.792051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.792051 (E_RNA) where: Base-Base interactions energy: -627.476 where: short stacking energy: -290.485 Base-Backbone interact. energy: -2.355 local terms energy: -282.960749 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -85.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -843.972783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.972783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.972783 (E_RNA) where: Base-Base interactions energy: -570.137 where: short stacking energy: -236.761 Base-Backbone interact. energy: -0.503 local terms energy: -273.332792 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -798.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.506515 (E_RNA) where: Base-Base interactions energy: -551.842 where: short stacking energy: -259.188 Base-Backbone interact. energy: -0.891 local terms energy: -245.774021 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -66.606 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -747.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.963189 (E_RNA) where: Base-Base interactions energy: -509.927 where: short stacking energy: -219.194 Base-Backbone interact. energy: -1.123 local terms energy: -236.913038 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -54.326 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -715.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.746792 (E_RNA) where: Base-Base interactions energy: -497.156 where: short stacking energy: -194.762 Base-Backbone interact. energy: -2.366 local terms energy: -216.224622 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -693.902685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.902685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.902685 (E_RNA) where: Base-Base interactions energy: -453.688 where: short stacking energy: -200.676 Base-Backbone interact. energy: -1.973 local terms energy: -238.241418 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -656.117479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.117479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.117479 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -194.859 Base-Backbone interact. energy: 2.225 local terms energy: -227.364061 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -462.476297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476297 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.572 local terms energy: -197.091963 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -23.743 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -495.942568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942568 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.033 local terms energy: -176.205675 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -233.635405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.635405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.635405 (E_RNA) where: Base-Base interactions energy: -92.099 where: short stacking energy: -74.043 Base-Backbone interact. energy: 0.526 local terms energy: -142.061915 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -912.436196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.436196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.436196 (E_RNA) where: Base-Base interactions energy: -613.662 where: short stacking energy: -268.911 Base-Backbone interact. energy: -1.868 local terms energy: -296.906328 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -839.138747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.138747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.138747 (E_RNA) where: Base-Base interactions energy: -560.638 where: short stacking energy: -254.176 Base-Backbone interact. energy: -0.958 local terms energy: -277.542939 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -79.726 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -767.292949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.292949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.292949 (E_RNA) where: Base-Base interactions energy: -519.219 where: short stacking energy: -239.491 Base-Backbone interact. energy: -1.507 local terms energy: -246.566614 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -770.082258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.082258 (E_RNA) where: Base-Base interactions energy: -534.202 where: short stacking energy: -214.093 Base-Backbone interact. energy: -1.128 local terms energy: -234.752391 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -729.127032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127032 (E_RNA) where: Base-Base interactions energy: -495.988 where: short stacking energy: -210.640 Base-Backbone interact. energy: -0.543 local terms energy: -232.596531 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -33.632 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -709.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.689828 (E_RNA) where: Base-Base interactions energy: -479.076 where: short stacking energy: -208.005 Base-Backbone interact. energy: 0.515 local terms energy: -231.128779 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -54.180 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -640.100770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.100770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.100770 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -198.341 Base-Backbone interact. energy: -2.165 local terms energy: -208.617387 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -468.232268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.232268 (E_RNA) where: Base-Base interactions energy: -278.218 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.304 local terms energy: -189.709670 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -522.452418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452418 (E_RNA) where: Base-Base interactions energy: -321.800 where: short stacking energy: -147.767 Base-Backbone interact. energy: 2.572 local terms energy: -203.224964 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -36.407 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -235.139208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139208 (E_RNA) where: Base-Base interactions energy: -92.258 where: short stacking energy: -71.548 Base-Backbone interact. energy: 2.573 local terms energy: -145.454739 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: 4.317 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: 187 Temperature: 0.900000 Total energy: -903.315519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.315519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.315519 (E_RNA) where: Base-Base interactions energy: -616.052 where: short stacking energy: -268.889 Base-Backbone interact. energy: -1.983 local terms energy: -285.280545 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -81.614 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -841.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.963854 (E_RNA) where: Base-Base interactions energy: -569.863 where: short stacking energy: -274.233 Base-Backbone interact. energy: -0.545 local terms energy: -271.555061 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -776.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.122641 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -236.938 Base-Backbone interact. energy: -0.805 local terms energy: -250.683144 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -34.988 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -775.014783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.014783 (E_RNA) where: Base-Base interactions energy: -522.979 where: short stacking energy: -223.827 Base-Backbone interact. energy: 0.563 local terms energy: -252.599088 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -747.252692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.252692 (E_RNA) where: Base-Base interactions energy: -519.005 where: short stacking energy: -210.024 Base-Backbone interact. energy: -1.333 local terms energy: -226.914341 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -698.428613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.428613 (E_RNA) where: Base-Base interactions energy: -478.965 where: short stacking energy: -206.374 Base-Backbone interact. energy: -1.984 local terms energy: -217.479368 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -628.102690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.102690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.102690 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -153.940 Base-Backbone interact. energy: -3.031 local terms energy: -213.175617 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -458.166735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.166735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.166735 (E_RNA) where: Base-Base interactions energy: -276.233 where: short stacking energy: -139.534 Base-Backbone interact. energy: -1.529 local terms energy: -180.405077 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -480.391830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.391830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391830 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -143.628 Base-Backbone interact. energy: 1.738 local terms energy: -188.947214 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -20.823 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -211.961246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.961246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.961246 (E_RNA) where: Base-Base interactions energy: -94.964 where: short stacking energy: -64.698 Base-Backbone interact. energy: 1.770 local terms energy: -118.767006 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: 10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -892.344549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.344549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.344549 (E_RNA) where: Base-Base interactions energy: -609.315 where: short stacking energy: -263.586 Base-Backbone interact. energy: -1.371 local terms energy: -281.658064 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -862.686776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.686776 (E_RNA) where: Base-Base interactions energy: -583.274 where: short stacking energy: -265.068 Base-Backbone interact. energy: -0.968 local terms energy: -278.444729 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -802.626641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.626641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.626641 (E_RNA) where: Base-Base interactions energy: -546.047 where: short stacking energy: -233.940 Base-Backbone interact. energy: -0.885 local terms energy: -255.695052 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -64.883 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -767.214885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.214885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.214885 (E_RNA) where: Base-Base interactions energy: -513.537 where: short stacking energy: -234.285 Base-Backbone interact. energy: 1.392 local terms energy: -255.069899 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -731.481831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.481831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.481831 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -219.691 Base-Backbone interact. energy: -1.631 local terms energy: -232.125167 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -57.950 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -698.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.690643 (E_RNA) where: Base-Base interactions energy: -483.764 where: short stacking energy: -201.351 Base-Backbone interact. energy: -1.518 local terms energy: -213.408581 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -27.786 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -659.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.665263 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -189.745 Base-Backbone interact. energy: -0.420 local terms energy: -228.881510 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -464.398984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.398984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398984 (E_RNA) where: Base-Base interactions energy: -281.663 where: short stacking energy: -141.107 Base-Backbone interact. energy: 1.200 local terms energy: -183.935510 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -23.025 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -458.731245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.731245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731245 (E_RNA) where: Base-Base interactions energy: -284.084 where: short stacking energy: -113.721 Base-Backbone interact. energy: -2.716 local terms energy: -171.930526 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -209.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.585552 (E_RNA) where: Base-Base interactions energy: -75.465 where: short stacking energy: -59.920 Base-Backbone interact. energy: -1.421 local terms energy: -132.700409 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: 5.000 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: 189 Temperature: 0.900000 Total energy: -893.172065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.172065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.172065 (E_RNA) where: Base-Base interactions energy: -612.472 where: short stacking energy: -251.529 Base-Backbone interact. energy: -0.315 local terms energy: -280.385350 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -824.257873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.257873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.257873 (E_RNA) where: Base-Base interactions energy: -557.569 where: short stacking energy: -242.232 Base-Backbone interact. energy: -1.145 local terms energy: -265.543461 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -832.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.973100 (E_RNA) where: Base-Base interactions energy: -559.595 where: short stacking energy: -246.618 Base-Backbone interact. energy: -1.248 local terms energy: -272.130528 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -734.949688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.949688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.949688 (E_RNA) where: Base-Base interactions energy: -480.617 where: short stacking energy: -210.306 Base-Backbone interact. energy: -1.902 local terms energy: -252.430861 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -61.379 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -746.419761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.419761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.419761 (E_RNA) where: Base-Base interactions energy: -514.721 where: short stacking energy: -235.978 Base-Backbone interact. energy: -0.439 local terms energy: -231.259363 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -61.316 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -657.676661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.676661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.676661 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -185.573 Base-Backbone interact. energy: -0.719 local terms energy: -203.503721 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -609.345729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.345729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.345729 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -184.963 Base-Backbone interact. energy: -1.389 local terms energy: -199.244092 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -475.746542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746542 (E_RNA) where: Base-Base interactions energy: -287.081 where: short stacking energy: -124.626 Base-Backbone interact. energy: 0.436 local terms energy: -189.102170 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -21.206 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.300580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300580 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -138.744 Base-Backbone interact. energy: 1.446 local terms energy: -185.623255 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -220.772504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772504 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -64.584 Base-Backbone interact. energy: 0.713 local terms energy: -156.656996 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -890.719249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.719249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.719249 (E_RNA) where: Base-Base interactions energy: -612.037 where: short stacking energy: -281.041 Base-Backbone interact. energy: -0.375 local terms energy: -278.307067 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -829.232059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.232059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.232059 (E_RNA) where: Base-Base interactions energy: -580.497 where: short stacking energy: -251.422 Base-Backbone interact. energy: -1.951 local terms energy: -246.784484 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -35.101 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -824.690395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.690395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.690395 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -250.026 Base-Backbone interact. energy: -1.147 local terms energy: -265.478222 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -74.204 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -759.470986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.470986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.470986 (E_RNA) where: Base-Base interactions energy: -510.623 where: short stacking energy: -222.287 Base-Backbone interact. energy: -1.538 local terms energy: -247.310518 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -724.542847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.542847 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -220.566 Base-Backbone interact. energy: -0.762 local terms energy: -237.194573 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -61.306 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -641.972570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.972570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.972570 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.266 local terms energy: -208.242415 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -48.053 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -593.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947271 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -171.325 Base-Backbone interact. energy: -1.869 local terms energy: -207.942487 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -38.653 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: 190 Temperature: 1.250000 Total energy: -509.512128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512128 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -145.436 Base-Backbone interact. energy: -2.006 local terms energy: -164.185492 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -17.253 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -452.175513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.175513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.175513 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -133.775 Base-Backbone interact. energy: 0.375 local terms energy: -178.766590 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -234.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.230986 (E_RNA) where: Base-Base interactions energy: -85.807 where: short stacking energy: -68.816 Base-Backbone interact. energy: -1.094 local terms energy: -147.330199 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: 0.230 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: 191 Temperature: 0.900000 Total energy: -900.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.184845 (E_RNA) where: Base-Base interactions energy: -611.717 where: short stacking energy: -251.723 Base-Backbone interact. energy: 0.929 local terms energy: -289.397205 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -848.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.891401 (E_RNA) where: Base-Base interactions energy: -583.178 where: short stacking energy: -254.332 Base-Backbone interact. energy: -0.848 local terms energy: -264.864618 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -827.208399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.208399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.208399 (E_RNA) where: Base-Base interactions energy: -551.406 where: short stacking energy: -229.688 Base-Backbone interact. energy: -1.267 local terms energy: -274.535524 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -761.642701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.642701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.642701 (E_RNA) where: Base-Base interactions energy: -515.832 where: short stacking energy: -238.903 Base-Backbone interact. energy: -2.144 local terms energy: -243.666259 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -70.632 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -717.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.104352 (E_RNA) where: Base-Base interactions energy: -481.279 where: short stacking energy: -209.290 Base-Backbone interact. energy: -1.417 local terms energy: -234.408372 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.288 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -691.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.055275 (E_RNA) where: Base-Base interactions energy: -480.981 where: short stacking energy: -217.646 Base-Backbone interact. energy: -0.561 local terms energy: -209.512498 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -537.306950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306950 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -152.187 Base-Backbone interact. energy: 0.503 local terms energy: -174.820737 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -541.692659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.692659 (E_RNA) where: Base-Base interactions energy: -350.329 where: short stacking energy: -164.129 Base-Backbone interact. energy: 1.228 local terms energy: -192.591714 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.945 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -439.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595854 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -123.567 Base-Backbone interact. energy: -1.399 local terms energy: -169.222125 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -24.973 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -215.889232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.889232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.889232 (E_RNA) where: Base-Base interactions energy: -93.773 where: short stacking energy: -72.031 Base-Backbone interact. energy: 1.713 local terms energy: -123.829405 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: 5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -906.353959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.353959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.353959 (E_RNA) where: Base-Base interactions energy: -612.115 where: short stacking energy: -273.042 Base-Backbone interact. energy: -3.072 local terms energy: -291.167069 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -83.238 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -850.951406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.951406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.951406 (E_RNA) where: Base-Base interactions energy: -580.321 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.730 local terms energy: -269.901195 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -818.591112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.591112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.591112 (E_RNA) where: Base-Base interactions energy: -553.343 where: short stacking energy: -230.458 Base-Backbone interact. energy: 0.747 local terms energy: -265.995575 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -65.066 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -774.925927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.925927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.925927 (E_RNA) where: Base-Base interactions energy: -510.570 where: short stacking energy: -243.128 Base-Backbone interact. energy: -1.240 local terms energy: -263.115799 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -75.521 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: 192 Temperature: 1.100000 Total energy: -755.077707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.077707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.077707 (E_RNA) where: Base-Base interactions energy: -501.129 where: short stacking energy: -225.691 Base-Backbone interact. energy: -0.040 local terms energy: -253.908856 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -650.855084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.855084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.855084 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -192.513 Base-Backbone interact. energy: -1.446 local terms energy: -234.280540 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.155381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155381 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -161.213 Base-Backbone interact. energy: 1.183 local terms energy: -196.341916 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -25.526 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -556.543973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543973 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -156.666 Base-Backbone interact. energy: 4.363 local terms energy: -195.943892 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -457.026244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026244 (E_RNA) where: Base-Base interactions energy: -294.669 where: short stacking energy: -137.300 Base-Backbone interact. energy: -1.193 local terms energy: -161.164229 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -28.142 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -259.723073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.723073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723073 (E_RNA) where: Base-Base interactions energy: -131.697 where: short stacking energy: -91.657 Base-Backbone interact. energy: 0.524 local terms energy: -128.549614 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -914.327210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.327210 (E_RNA) where: Base-Base interactions energy: -619.109 where: short stacking energy: -266.477 Base-Backbone interact. energy: -3.085 local terms energy: -292.132686 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -82.883 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -810.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.926802 (E_RNA) where: Base-Base interactions energy: -549.898 where: short stacking energy: -234.471 Base-Backbone interact. energy: -0.969 local terms energy: -260.059427 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -816.941572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.941572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.941572 (E_RNA) where: Base-Base interactions energy: -558.311 where: short stacking energy: -263.254 Base-Backbone interact. energy: 1.523 local terms energy: -260.153569 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -767.100136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.100136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.100136 (E_RNA) where: Base-Base interactions energy: -513.082 where: short stacking energy: -233.671 Base-Backbone interact. energy: -0.765 local terms energy: -253.253675 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -707.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.339474 (E_RNA) where: Base-Base interactions energy: -479.279 where: short stacking energy: -226.709 Base-Backbone interact. energy: -1.434 local terms energy: -226.626269 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -656.787741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.787741 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -194.385 Base-Backbone interact. energy: -1.270 local terms energy: -219.235445 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -41.162 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -501.623658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623658 (E_RNA) where: Base-Base interactions energy: -314.471 where: short stacking energy: -154.202 Base-Backbone interact. energy: -2.191 local terms energy: -184.961773 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -559.530301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.530301 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.977 local terms energy: -191.991671 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -29.474 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -435.133751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.133751 (E_RNA) where: Base-Base interactions energy: -265.770 where: short stacking energy: -124.592 Base-Backbone interact. energy: -0.861 local terms energy: -168.503208 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -30.161 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -240.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.372856 (E_RNA) where: Base-Base interactions energy: -83.361 where: short stacking energy: -77.879 Base-Backbone interact. energy: -0.419 local terms energy: -156.592293 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -919.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.088725 (E_RNA) where: Base-Base interactions energy: -648.896 where: short stacking energy: -280.792 Base-Backbone interact. energy: -2.506 local terms energy: -267.686333 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -826.514796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.514796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.514796 (E_RNA) where: Base-Base interactions energy: -570.661 where: short stacking energy: -241.370 Base-Backbone interact. energy: -0.507 local terms energy: -255.346467 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -65.769 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -784.871918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.871918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.871918 (E_RNA) where: Base-Base interactions energy: -525.454 where: short stacking energy: -244.791 Base-Backbone interact. energy: -0.438 local terms energy: -258.980018 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -806.914899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.914899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.914899 (E_RNA) where: Base-Base interactions energy: -553.636 where: short stacking energy: -244.404 Base-Backbone interact. energy: 1.095 local terms energy: -254.373971 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -71.627 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -738.852263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.852263 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -220.121 Base-Backbone interact. energy: -0.667 local terms energy: -239.331835 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -627.013572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.013572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.013572 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -165.668 Base-Backbone interact. energy: -2.355 local terms energy: -215.950579 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -540.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713283 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -160.085 Base-Backbone interact. energy: 2.764 local terms energy: -194.495462 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -486.775213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775213 (E_RNA) where: Base-Base interactions energy: -308.810 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.832 local terms energy: -177.133391 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -22.087 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: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -434.619861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.619861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.619861 (E_RNA) where: Base-Base interactions energy: -283.255 where: short stacking energy: -122.258 Base-Backbone interact. energy: -1.096 local terms energy: -150.269285 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -224.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.894856 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -67.670 Base-Backbone interact. energy: 0.224 local terms energy: -139.819857 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -0.624 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -906.223600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.223600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.223600 (E_RNA) where: Base-Base interactions energy: -618.743 where: short stacking energy: -270.702 Base-Backbone interact. energy: -1.791 local terms energy: -285.689591 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -79.924 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -821.503059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.503059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.503059 (E_RNA) where: Base-Base interactions energy: -555.851 where: short stacking energy: -220.237 Base-Backbone interact. energy: -1.044 local terms energy: -264.608409 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -61.358 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -785.803798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.803798 (E_RNA) where: Base-Base interactions energy: -525.342 where: short stacking energy: -243.794 Base-Backbone interact. energy: -1.467 local terms energy: -258.994760 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -69.559 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: 195 Temperature: 1.050000 Total energy: -811.271108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.271108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.271108 (E_RNA) where: Base-Base interactions energy: -542.034 where: short stacking energy: -241.639 Base-Backbone interact. energy: -0.714 local terms energy: -268.522732 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -712.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.232335 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -207.170 Base-Backbone interact. energy: -2.246 local terms energy: -231.715977 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -53.054 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -606.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985407 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -185.527 Base-Backbone interact. energy: 3.210 local terms energy: -209.846297 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -515.015103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015103 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -163.078 Base-Backbone interact. energy: -1.832 local terms energy: -193.013833 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -485.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770743 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -149.548 Base-Backbone interact. energy: 0.398 local terms energy: -187.309636 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -445.647894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.647894 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.329 local terms energy: -202.021117 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -27.455 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -236.681074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.681074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.681074 (E_RNA) where: Base-Base interactions energy: -96.990 where: short stacking energy: -81.570 Base-Backbone interact. energy: 0.443 local terms energy: -140.134770 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 4.869 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: 196 Temperature: 0.900000 Total energy: -884.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.738474 (E_RNA) where: Base-Base interactions energy: -606.321 where: short stacking energy: -261.672 Base-Backbone interact. energy: -3.145 local terms energy: -275.272955 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -825.115329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.115329 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -251.946 Base-Backbone interact. energy: -1.263 local terms energy: -258.142012 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -67.157 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -812.641795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.641795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.641795 (E_RNA) where: Base-Base interactions energy: -543.899 where: short stacking energy: -239.112 Base-Backbone interact. energy: -0.517 local terms energy: -268.225715 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -68.220 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -764.652040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.652040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.652040 (E_RNA) where: Base-Base interactions energy: -528.436 where: short stacking energy: -249.018 Base-Backbone interact. energy: -1.051 local terms energy: -235.164986 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -66.304 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -738.310105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.310105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310105 (E_RNA) where: Base-Base interactions energy: -501.585 where: short stacking energy: -237.778 Base-Backbone interact. energy: -0.554 local terms energy: -236.171067 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -637.895361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.895361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.895361 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -195.507 Base-Backbone interact. energy: -0.924 local terms energy: -216.560402 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -33.888 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -512.924083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.924083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924083 (E_RNA) where: Base-Base interactions energy: -332.534 where: short stacking energy: -147.609 Base-Backbone interact. energy: 0.426 local terms energy: -180.815814 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -517.498448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498448 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -150.477 Base-Backbone interact. energy: -1.318 local terms energy: -192.198558 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -392.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.360769 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -106.762 Base-Backbone interact. energy: -2.046 local terms energy: -164.124476 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -13.638 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -264.055457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.055457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.055457 (E_RNA) where: Base-Base interactions energy: -116.660 where: short stacking energy: -81.587 Base-Backbone interact. energy: 0.948 local terms energy: -148.343180 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -1.401 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: 197 Temperature: 0.900000 Total energy: -901.433181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.433181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.433181 (E_RNA) where: Base-Base interactions energy: -614.272 where: short stacking energy: -255.389 Base-Backbone interact. energy: -0.216 local terms energy: -286.944268 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -75.238 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -834.217813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.217813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.217813 (E_RNA) where: Base-Base interactions energy: -583.387 where: short stacking energy: -252.786 Base-Backbone interact. energy: -0.805 local terms energy: -250.025148 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -73.182 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -810.527321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.527321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.527321 (E_RNA) where: Base-Base interactions energy: -545.610 where: short stacking energy: -252.210 Base-Backbone interact. energy: -0.986 local terms energy: -263.930893 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -74.375 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -763.414636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.414636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.414636 (E_RNA) where: Base-Base interactions energy: -507.604 where: short stacking energy: -210.365 Base-Backbone interact. energy: -0.653 local terms energy: -255.157358 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -716.795189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.795189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.795189 (E_RNA) where: Base-Base interactions energy: -483.646 where: short stacking energy: -211.415 Base-Backbone interact. energy: -1.547 local terms energy: -231.602261 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -665.993009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.993009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.993009 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -189.869 Base-Backbone interact. energy: 0.145 local terms energy: -237.633326 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -526.750851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.750851 (E_RNA) where: Base-Base interactions energy: -334.838 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.778 local terms energy: -191.135417 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -479.707685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.707685 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -139.035 Base-Backbone interact. energy: -1.270 local terms energy: -164.665374 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -358.978505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978505 (E_RNA) where: Base-Base interactions energy: -182.921 where: short stacking energy: -101.021 Base-Backbone interact. energy: -1.501 local terms energy: -174.556359 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -9.626 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -239.882022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882022 (E_RNA) where: Base-Base interactions energy: -94.628 where: short stacking energy: -87.002 Base-Backbone interact. energy: 0.249 local terms energy: -145.502469 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -906.164865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.164865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.164865 (E_RNA) where: Base-Base interactions energy: -622.859 where: short stacking energy: -260.812 Base-Backbone interact. energy: -1.080 local terms energy: -282.226190 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -820.011806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.011806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.011806 (E_RNA) where: Base-Base interactions energy: -570.116 where: short stacking energy: -252.015 Base-Backbone interact. energy: -0.795 local terms energy: -249.101017 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -72.356 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -820.374211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.374211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.374211 (E_RNA) where: Base-Base interactions energy: -533.814 where: short stacking energy: -249.451 Base-Backbone interact. energy: -0.782 local terms energy: -285.778723 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -810.407403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.407403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.407403 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -258.030 Base-Backbone interact. energy: -1.197 local terms energy: -256.374208 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -76.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -736.371440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.371440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.371440 (E_RNA) where: Base-Base interactions energy: -496.219 where: short stacking energy: -225.863 Base-Backbone interact. energy: -0.534 local terms energy: -239.617704 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -59.271 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -617.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.743220 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.658 local terms energy: -202.335791 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -504.930394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.930394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930394 (E_RNA) where: Base-Base interactions energy: -319.536 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.921 local terms energy: -184.474033 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -505.510781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510781 (E_RNA) where: Base-Base interactions energy: -312.425 where: short stacking energy: -151.196 Base-Backbone interact. energy: -1.487 local terms energy: -191.598275 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -365.341242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.341242 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.681 local terms energy: -156.759450 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -230.422838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.422838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.422838 (E_RNA) where: Base-Base interactions energy: -84.975 where: short stacking energy: -77.422 Base-Backbone interact. energy: 0.358 local terms energy: -145.805639 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -890.770804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.770804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.770804 (E_RNA) where: Base-Base interactions energy: -604.720 where: short stacking energy: -264.159 Base-Backbone interact. energy: -1.097 local terms energy: -284.954610 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -77.992 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -868.049543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.049543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.049543 (E_RNA) where: Base-Base interactions energy: -590.561 where: short stacking energy: -256.922 Base-Backbone interact. energy: -1.990 local terms energy: -275.498778 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -810.150009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.150009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.150009 (E_RNA) where: Base-Base interactions energy: -556.201 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.696 local terms energy: -253.253304 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -815.137711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.137711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.137711 (E_RNA) where: Base-Base interactions energy: -559.508 where: short stacking energy: -239.190 Base-Backbone interact. energy: -1.599 local terms energy: -254.031291 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -38.440 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -694.284441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.284441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.284441 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -205.657 Base-Backbone interact. energy: -1.598 local terms energy: -214.781260 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -641.748066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.748066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.748066 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.046 local terms energy: -235.272601 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -505.519416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.519416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519416 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.037 local terms energy: -197.184001 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -497.041260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041260 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -147.325 Base-Backbone interact. energy: 0.253 local terms energy: -170.924932 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -17.130 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -362.433559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.433559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.433559 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -119.077 Base-Backbone interact. energy: -1.918 local terms energy: -159.282548 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -22.375 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -229.811364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.811364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811364 (E_RNA) where: Base-Base interactions energy: -83.983 where: short stacking energy: -67.760 Base-Backbone interact. energy: 0.343 local terms energy: -146.171084 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: 9.215 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -871.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.043864 (E_RNA) where: Base-Base interactions energy: -588.668 where: short stacking energy: -277.065 Base-Backbone interact. energy: -1.892 local terms energy: -280.483383 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -81.408 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -890.089653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.089653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.089653 (E_RNA) where: Base-Base interactions energy: -612.283 where: short stacking energy: -265.842 Base-Backbone interact. energy: -1.265 local terms energy: -276.541264 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -74.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -851.336433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.336433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.336433 (E_RNA) where: Base-Base interactions energy: -587.530 where: short stacking energy: -253.474 Base-Backbone interact. energy: -0.065 local terms energy: -263.741361 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -788.841640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.841640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.841640 (E_RNA) where: Base-Base interactions energy: -548.151 where: short stacking energy: -232.220 Base-Backbone interact. energy: -1.528 local terms energy: -239.162769 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -68.662 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -729.406652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.406652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.406652 (E_RNA) where: Base-Base interactions energy: -492.400 where: short stacking energy: -215.062 Base-Backbone interact. energy: -1.229 local terms energy: -235.777935 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -54.739 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -626.232797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.232797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.232797 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -189.106 Base-Backbone interact. energy: -2.228 local terms energy: -214.940971 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -555.862606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862606 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -157.689 Base-Backbone interact. energy: 0.496 local terms energy: -204.898090 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -494.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.261587 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -148.881 Base-Backbone interact. energy: -3.285 local terms energy: -176.382636 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -23.848 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -373.948222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.948222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.948222 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.654 local terms energy: -148.658143 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -3.183 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -236.764818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764818 (E_RNA) where: Base-Base interactions energy: -91.977 where: short stacking energy: -77.035 Base-Backbone interact. energy: -1.095 local terms energy: -143.692218 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -880.371006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.371006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.371006 (E_RNA) where: Base-Base interactions energy: -608.681 where: short stacking energy: -271.991 Base-Backbone interact. energy: -0.291 local terms energy: -271.399281 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -874.080667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.080667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.080667 (E_RNA) where: Base-Base interactions energy: -586.143 where: short stacking energy: -272.908 Base-Backbone interact. energy: 0.020 local terms energy: -287.957579 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -84.251 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -859.201622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.201622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.201622 (E_RNA) where: Base-Base interactions energy: -600.894 where: short stacking energy: -264.668 Base-Backbone interact. energy: -2.318 local terms energy: -255.989091 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -752.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.054035 (E_RNA) where: Base-Base interactions energy: -501.206 where: short stacking energy: -227.566 Base-Backbone interact. energy: 0.215 local terms energy: -251.063197 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -706.487535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.487535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.487535 (E_RNA) where: Base-Base interactions energy: -484.131 where: short stacking energy: -210.894 Base-Backbone interact. energy: -1.754 local terms energy: -220.602085 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -52.344 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -619.245631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.245631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.245631 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -187.453 Base-Backbone interact. energy: 0.891 local terms energy: -216.744935 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -44.103 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -577.288537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288537 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -159.155 Base-Backbone interact. energy: -1.265 local terms energy: -186.960438 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -455.157685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.157685 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.684 local terms energy: -166.538458 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -333.940657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.940657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.940657 (E_RNA) where: Base-Base interactions energy: -168.066 where: short stacking energy: -105.514 Base-Backbone interact. energy: 0.483 local terms energy: -166.357629 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -210.841322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.841322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841322 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -58.597 Base-Backbone interact. energy: 0.658 local terms energy: -141.370658 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -0.382 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -909.463422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.463422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.463422 (E_RNA) where: Base-Base interactions energy: -620.225 where: short stacking energy: -273.390 Base-Backbone interact. energy: -1.020 local terms energy: -288.217653 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -84.044 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -883.798145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.798145 (E_RNA) where: Base-Base interactions energy: -608.481 where: short stacking energy: -275.863 Base-Backbone interact. energy: 0.389 local terms energy: -275.706537 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -836.513043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.513043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.513043 (E_RNA) where: Base-Base interactions energy: -579.271 where: short stacking energy: -259.773 Base-Backbone interact. energy: 1.438 local terms energy: -258.680210 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -769.332606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.332606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.332606 (E_RNA) where: Base-Base interactions energy: -516.492 where: short stacking energy: -224.603 Base-Backbone interact. energy: 3.801 local terms energy: -256.642460 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -32.162 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -733.686950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.686950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.686950 (E_RNA) where: Base-Base interactions energy: -503.996 where: short stacking energy: -235.861 Base-Backbone interact. energy: -1.229 local terms energy: -228.461581 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -57.203 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -675.509945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.509945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.509945 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -220.007 Base-Backbone interact. energy: -0.776 local terms energy: -230.514287 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -589.780662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780662 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -160.889 Base-Backbone interact. energy: -1.877 local terms energy: -193.009092 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -24.062 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -460.443812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.443812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.443812 (E_RNA) where: Base-Base interactions energy: -283.264 where: short stacking energy: -144.091 Base-Backbone interact. energy: 1.325 local terms energy: -178.505630 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -339.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.893669 (E_RNA) where: Base-Base interactions energy: -171.979 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.530 local terms energy: -167.384284 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -253.021251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.021251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.021251 (E_RNA) where: Base-Base interactions energy: -101.881 where: short stacking energy: -65.353 Base-Backbone interact. energy: -1.646 local terms energy: -149.494225 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -895.287382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.287382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.287382 (E_RNA) where: Base-Base interactions energy: -617.718 where: short stacking energy: -273.863 Base-Backbone interact. energy: -0.160 local terms energy: -277.409878 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -75.900 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -863.600505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.600505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.600505 (E_RNA) where: Base-Base interactions energy: -574.881 where: short stacking energy: -254.030 Base-Backbone interact. energy: -2.049 local terms energy: -286.670662 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -842.497288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.497288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.497288 (E_RNA) where: Base-Base interactions energy: -578.637 where: short stacking energy: -257.556 Base-Backbone interact. energy: -0.659 local terms energy: -263.201883 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -71.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -753.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.538480 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -224.299 Base-Backbone interact. energy: 0.722 local terms energy: -226.538597 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -740.667942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.667942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.667942 (E_RNA) where: Base-Base interactions energy: -510.454 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.475 local terms energy: -228.738846 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -53.993 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -663.569180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.569180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.569180 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -196.018 Base-Backbone interact. energy: -1.187 local terms energy: -215.875453 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -670.812140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.812140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.812140 (E_RNA) where: Base-Base interactions energy: -468.088 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.680 local terms energy: -201.044167 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -392.051441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.051441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.051441 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.014 local terms energy: -172.719255 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -414.699296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.699296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.699296 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -142.958 Base-Backbone interact. energy: -1.481 local terms energy: -162.649017 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -25.705 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -275.774302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.774302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.774302 (E_RNA) where: Base-Base interactions energy: -118.000 where: short stacking energy: -78.722 Base-Backbone interact. energy: -2.723 local terms energy: -155.051045 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -1.895 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -901.116660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.116660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.116660 (E_RNA) where: Base-Base interactions energy: -618.010 where: short stacking energy: -263.424 Base-Backbone interact. energy: -1.442 local terms energy: -281.664554 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -76.645 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -834.451170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.451170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.451170 (E_RNA) where: Base-Base interactions energy: -575.824 where: short stacking energy: -255.146 Base-Backbone interact. energy: -1.611 local terms energy: -257.016296 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -819.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.714559 (E_RNA) where: Base-Base interactions energy: -564.022 where: short stacking energy: -241.870 Base-Backbone interact. energy: 0.886 local terms energy: -256.578308 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -41.392 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: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -759.837120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.837120 (E_RNA) where: Base-Base interactions energy: -522.925 where: short stacking energy: -212.553 Base-Backbone interact. energy: -2.304 local terms energy: -234.608003 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -742.811872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.811872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.811872 (E_RNA) where: Base-Base interactions energy: -506.504 where: short stacking energy: -209.612 Base-Backbone interact. energy: -0.879 local terms energy: -235.428512 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -57.452 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -640.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.668856 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -180.004 Base-Backbone interact. energy: -0.007 local terms energy: -210.927781 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -564.186190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186190 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -150.078 Base-Backbone interact. energy: 0.690 local terms energy: -226.080275 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -28.526 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -374.508888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.508888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508888 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -124.452 Base-Backbone interact. energy: 0.809 local terms energy: -167.067559 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -393.579027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.579027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.579027 (E_RNA) where: Base-Base interactions energy: -240.291 where: short stacking energy: -119.182 Base-Backbone interact. energy: 2.456 local terms energy: -155.743983 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -6.973 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -286.517096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517096 (E_RNA) where: Base-Base interactions energy: -138.722 where: short stacking energy: -86.760 Base-Backbone interact. energy: 1.052 local terms energy: -148.847413 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -1.924 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -893.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.678119 (E_RNA) where: Base-Base interactions energy: -610.480 where: short stacking energy: -257.637 Base-Backbone interact. energy: -2.193 local terms energy: -281.005155 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -857.915147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.915147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.915147 (E_RNA) where: Base-Base interactions energy: -597.958 where: short stacking energy: -255.688 Base-Backbone interact. energy: -0.801 local terms energy: -259.155604 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -77.324 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -806.752318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.752318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.752318 (E_RNA) where: Base-Base interactions energy: -547.629 where: short stacking energy: -245.344 Base-Backbone interact. energy: 0.728 local terms energy: -259.851411 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -74.109 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: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -740.784111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.784111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.784111 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -228.288 Base-Backbone interact. energy: 1.453 local terms energy: -246.536117 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -722.239111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.239111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.239111 (E_RNA) where: Base-Base interactions energy: -482.901 where: short stacking energy: -214.983 Base-Backbone interact. energy: -1.250 local terms energy: -238.088193 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -669.943942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.943942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.943942 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -184.564 Base-Backbone interact. energy: 2.262 local terms energy: -227.173289 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -56.858 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: 205 Temperature: 1.200000 Total energy: -550.836321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836321 (E_RNA) where: Base-Base interactions energy: -332.498 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.503 local terms energy: -217.835531 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -426.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257155 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -122.330 Base-Backbone interact. energy: 2.033 local terms energy: -177.404761 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -15.828 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -372.154531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.154531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.154531 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.346 local terms energy: -175.217336 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -16.779 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -300.345901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.345901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.345901 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.091 local terms energy: -146.359913 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -905.105913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.105913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.105913 (E_RNA) where: Base-Base interactions energy: -622.087 where: short stacking energy: -287.115 Base-Backbone interact. energy: -0.733 local terms energy: -282.286522 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -884.851665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.851665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.851665 (E_RNA) where: Base-Base interactions energy: -600.549 where: short stacking energy: -278.267 Base-Backbone interact. energy: -2.869 local terms energy: -281.433411 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -83.083 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -796.999432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.999432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.999432 (E_RNA) where: Base-Base interactions energy: -530.902 where: short stacking energy: -238.198 Base-Backbone interact. energy: -0.948 local terms energy: -265.148842 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -750.653486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.653486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.653486 (E_RNA) where: Base-Base interactions energy: -504.155 where: short stacking energy: -215.229 Base-Backbone interact. energy: -2.176 local terms energy: -244.321650 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -62.116 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -726.057587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.057587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.057587 (E_RNA) where: Base-Base interactions energy: -485.531 where: short stacking energy: -208.873 Base-Backbone interact. energy: -0.785 local terms energy: -239.741800 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -59.431 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -696.196692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.196692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.196692 (E_RNA) where: Base-Base interactions energy: -474.575 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.248 local terms energy: -221.373753 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -556.955903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955903 (E_RNA) where: Base-Base interactions energy: -368.581 where: short stacking energy: -145.160 Base-Backbone interact. energy: 0.068 local terms energy: -188.442735 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -460.657907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.657907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.657907 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -137.508 Base-Backbone interact. energy: 0.527 local terms energy: -195.004437 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -367.333116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.333116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.333116 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.510 local terms energy: -157.132097 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -286.556469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.556469 (E_RNA) where: Base-Base interactions energy: -142.957 where: short stacking energy: -100.830 Base-Backbone interact. energy: -1.584 local terms energy: -142.015699 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -920.128584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.128584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.128584 (E_RNA) where: Base-Base interactions energy: -636.797 where: short stacking energy: -283.934 Base-Backbone interact. energy: -2.312 local terms energy: -281.019883 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -880.248594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.248594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.248594 (E_RNA) where: Base-Base interactions energy: -600.642 where: short stacking energy: -272.448 Base-Backbone interact. energy: -0.963 local terms energy: -278.643352 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -75.194 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -792.270867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.270867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.270867 (E_RNA) where: Base-Base interactions energy: -548.009 where: short stacking energy: -248.677 Base-Backbone interact. energy: -0.272 local terms energy: -243.989950 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -748.951033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.951033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.951033 (E_RNA) where: Base-Base interactions energy: -504.741 where: short stacking energy: -217.205 Base-Backbone interact. energy: -3.610 local terms energy: -240.599885 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -738.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.087735 (E_RNA) where: Base-Base interactions energy: -491.680 where: short stacking energy: -210.974 Base-Backbone interact. energy: -1.431 local terms energy: -244.976677 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -698.741307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.741307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.741307 (E_RNA) where: Base-Base interactions energy: -463.488 where: short stacking energy: -208.142 Base-Backbone interact. energy: -1.466 local terms energy: -233.787008 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -553.625769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625769 (E_RNA) where: Base-Base interactions energy: -349.006 where: short stacking energy: -153.376 Base-Backbone interact. energy: -1.489 local terms energy: -203.130300 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -445.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.757520 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -141.618 Base-Backbone interact. energy: -2.376 local terms energy: -187.214755 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -24.904 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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -354.968035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.968035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.968035 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.633 local terms energy: -161.115234 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -26.044 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -254.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.980484 (E_RNA) where: Base-Base interactions energy: -92.723 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.815 local terms energy: -161.443275 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -903.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.426583 (E_RNA) where: Base-Base interactions energy: -614.017 where: short stacking energy: -270.573 Base-Backbone interact. energy: -0.757 local terms energy: -288.652747 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -84.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -852.150195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.150195 (E_RNA) where: Base-Base interactions energy: -580.603 where: short stacking energy: -255.873 Base-Backbone interact. energy: -0.063 local terms energy: -271.484579 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -76.231 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -793.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.736500 (E_RNA) where: Base-Base interactions energy: -524.283 where: short stacking energy: -228.044 Base-Backbone interact. energy: -0.713 local terms energy: -268.740440 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -722.035660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.035660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.035660 (E_RNA) where: Base-Base interactions energy: -483.436 where: short stacking energy: -204.923 Base-Backbone interact. energy: -2.795 local terms energy: -235.805001 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -752.913368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.913368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.913368 (E_RNA) where: Base-Base interactions energy: -520.158 where: short stacking energy: -236.117 Base-Backbone interact. energy: -0.976 local terms energy: -231.779549 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -698.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.460724 (E_RNA) where: Base-Base interactions energy: -465.556 where: short stacking energy: -205.702 Base-Backbone interact. energy: -0.944 local terms energy: -231.960328 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -55.704 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -561.498348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498348 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -160.210 Base-Backbone interact. energy: 0.939 local terms energy: -209.052780 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -31.681 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -423.897833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.897833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.897833 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -124.205 Base-Backbone interact. energy: -1.777 local terms energy: -174.024689 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -364.032984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.032984 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.959 local terms energy: -175.231916 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -13.152 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -216.917327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.917327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.917327 (E_RNA) where: Base-Base interactions energy: -80.859 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.413 local terms energy: -135.644991 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: 12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -900.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.043346 (E_RNA) where: Base-Base interactions energy: -618.152 where: short stacking energy: -262.062 Base-Backbone interact. energy: -1.746 local terms energy: -280.146143 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -868.160167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.160167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.160167 (E_RNA) where: Base-Base interactions energy: -598.347 where: short stacking energy: -272.134 Base-Backbone interact. energy: -1.372 local terms energy: -268.441259 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -805.113342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.113342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.113342 (E_RNA) where: Base-Base interactions energy: -539.974 where: short stacking energy: -246.796 Base-Backbone interact. energy: -0.332 local terms energy: -264.807778 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -754.425481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.425481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.425481 (E_RNA) where: Base-Base interactions energy: -509.950 where: short stacking energy: -228.240 Base-Backbone interact. energy: -0.114 local terms energy: -244.361731 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -740.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.997021 (E_RNA) where: Base-Base interactions energy: -518.409 where: short stacking energy: -202.349 Base-Backbone interact. energy: -1.565 local terms energy: -221.022607 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.294834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294834 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -170.638 Base-Backbone interact. energy: 0.313 local terms energy: -195.192890 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -609.496462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496462 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.281 local terms energy: -182.932694 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -383.003952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.003952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.003952 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -121.131 Base-Backbone interact. energy: 1.705 local terms energy: -157.227882 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -5.885 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -405.786838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.786838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.786838 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -119.443 Base-Backbone interact. energy: 0.393 local terms energy: -167.436921 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -242.843903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.843903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.843903 (E_RNA) where: Base-Base interactions energy: -93.285 where: short stacking energy: -61.854 Base-Backbone interact. energy: 1.187 local terms energy: -150.746023 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -895.245830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.245830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.245830 (E_RNA) where: Base-Base interactions energy: -614.449 where: short stacking energy: -267.242 Base-Backbone interact. energy: -2.101 local terms energy: -278.695961 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -69.127 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -899.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.450926 (E_RNA) where: Base-Base interactions energy: -611.945 where: short stacking energy: -265.558 Base-Backbone interact. energy: -3.314 local terms energy: -284.191831 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -788.052998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.052998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.052998 (E_RNA) where: Base-Base interactions energy: -528.786 where: short stacking energy: -236.441 Base-Backbone interact. energy: -1.252 local terms energy: -258.015461 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -780.314635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.314635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.314635 (E_RNA) where: Base-Base interactions energy: -515.390 where: short stacking energy: -241.959 Base-Backbone interact. energy: -0.608 local terms energy: -264.316071 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -71.444 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: 210 Temperature: 1.100000 Total energy: -759.121879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.121879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.121879 (E_RNA) where: Base-Base interactions energy: -531.056 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.502 local terms energy: -227.563441 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -52.942 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -641.562077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562077 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -193.975 Base-Backbone interact. energy: -1.928 local terms energy: -216.917476 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -614.439215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.439215 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -186.527 Base-Backbone interact. energy: -0.862 local terms energy: -198.280752 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -390.061527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.061527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.061527 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -117.099 Base-Backbone interact. energy: 0.765 local terms energy: -185.859061 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -16.291 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -406.919299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.919299 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.320 local terms energy: -158.708524 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -275.766230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.766230 (E_RNA) where: Base-Base interactions energy: -126.833 where: short stacking energy: -84.252 Base-Backbone interact. energy: 1.131 local terms energy: -150.063965 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: 0.277 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: 211 Temperature: 0.900000 Total energy: -882.311178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.311178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.311178 (E_RNA) where: Base-Base interactions energy: -607.990 where: short stacking energy: -263.925 Base-Backbone interact. energy: -3.395 local terms energy: -270.926217 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -74.940 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -902.253640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.253640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.253640 (E_RNA) where: Base-Base interactions energy: -623.890 where: short stacking energy: -281.205 Base-Backbone interact. energy: -1.320 local terms energy: -277.043507 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -87.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -827.345932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.345932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.345932 (E_RNA) where: Base-Base interactions energy: -557.788 where: short stacking energy: -247.302 Base-Backbone interact. energy: -2.019 local terms energy: -267.539577 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -69.269 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -780.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.701050 (E_RNA) where: Base-Base interactions energy: -534.599 where: short stacking energy: -240.351 Base-Backbone interact. energy: -1.515 local terms energy: -244.587476 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -735.072806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.072806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.072806 (E_RNA) where: Base-Base interactions energy: -496.632 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.670 local terms energy: -237.771038 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -662.784621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.784621 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -190.810 Base-Backbone interact. energy: -0.842 local terms energy: -223.046868 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -680.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.459962 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -201.423 Base-Backbone interact. energy: 1.584 local terms energy: -224.873251 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -51.796 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -455.941718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.941718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.941718 (E_RNA) where: Base-Base interactions energy: -277.011 where: short stacking energy: -125.425 Base-Backbone interact. energy: -1.245 local terms energy: -177.685139 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -16.423 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -355.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432933 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -110.920 Base-Backbone interact. energy: -1.830 local terms energy: -171.739126 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -236.383188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.383188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.383188 (E_RNA) where: Base-Base interactions energy: -105.057 where: short stacking energy: -68.217 Base-Backbone interact. energy: 7.587 local terms energy: -138.913371 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -908.662258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.662258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.662258 (E_RNA) where: Base-Base interactions energy: -622.743 where: short stacking energy: -292.951 Base-Backbone interact. energy: -1.273 local terms energy: -284.646006 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -85.448 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -887.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466476 (E_RNA) where: Base-Base interactions energy: -616.492 where: short stacking energy: -274.896 Base-Backbone interact. energy: -0.660 local terms energy: -270.314563 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -74.821 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -804.499217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.499217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.499217 (E_RNA) where: Base-Base interactions energy: -537.134 where: short stacking energy: -245.056 Base-Backbone interact. energy: -2.085 local terms energy: -265.280566 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -31.922 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -747.205898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.205898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.205898 (E_RNA) where: Base-Base interactions energy: -510.650 where: short stacking energy: -219.751 Base-Backbone interact. energy: 0.483 local terms energy: -237.038275 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -51.065 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -692.927842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.927842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.927842 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -208.267 Base-Backbone interact. energy: -0.376 local terms energy: -238.819627 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -716.462883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.462883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.462883 (E_RNA) where: Base-Base interactions energy: -493.509 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.771 local terms energy: -222.182422 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -694.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.801018 (E_RNA) where: Base-Base interactions energy: -476.183 where: short stacking energy: -203.195 Base-Backbone interact. energy: -0.207 local terms energy: -218.410939 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -435.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.389696 (E_RNA) where: Base-Base interactions energy: -262.275 where: short stacking energy: -118.860 Base-Backbone interact. energy: 7.638 local terms energy: -180.752755 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -351.500228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.500228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.500228 (E_RNA) where: Base-Base interactions energy: -185.569 where: short stacking energy: -97.166 Base-Backbone interact. energy: 1.473 local terms energy: -167.403925 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -217.304534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.304534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.304534 (E_RNA) where: Base-Base interactions energy: -81.325 where: short stacking energy: -74.220 Base-Backbone interact. energy: -1.078 local terms energy: -134.901128 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -888.621814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.621814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.621814 (E_RNA) where: Base-Base interactions energy: -604.123 where: short stacking energy: -262.260 Base-Backbone interact. energy: -1.768 local terms energy: -282.731176 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -876.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.818747 (E_RNA) where: Base-Base interactions energy: -606.723 where: short stacking energy: -266.357 Base-Backbone interact. energy: -1.119 local terms energy: -268.977666 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -78.158 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -815.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.390015 (E_RNA) where: Base-Base interactions energy: -548.285 where: short stacking energy: -245.726 Base-Backbone interact. energy: 0.094 local terms energy: -267.198876 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -74.296 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -755.821292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.821292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.821292 (E_RNA) where: Base-Base interactions energy: -518.088 where: short stacking energy: -232.500 Base-Backbone interact. energy: 0.573 local terms energy: -238.306185 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -64.492 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -724.334398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.334398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.334398 (E_RNA) where: Base-Base interactions energy: -492.655 where: short stacking energy: -205.441 Base-Backbone interact. energy: -0.823 local terms energy: -230.856296 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -728.813432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.813432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.813432 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -227.469 Base-Backbone interact. energy: -1.807 local terms energy: -223.110127 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -677.480500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.480500 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -184.854 Base-Backbone interact. energy: -1.866 local terms energy: -232.217187 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -468.172298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.172298 (E_RNA) where: Base-Base interactions energy: -289.955 where: short stacking energy: -136.009 Base-Backbone interact. energy: -1.627 local terms energy: -176.590026 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -353.225162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.225162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.225162 (E_RNA) where: Base-Base interactions energy: -182.038 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.784 local terms energy: -170.403480 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -15.436 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: 213 Temperature: 1.350000 Total energy: -230.760461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.760461 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -73.997 Base-Backbone interact. energy: 1.478 local terms energy: -156.870240 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -10.483 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: 214 Temperature: 0.900000 Total energy: -892.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.939334 (E_RNA) where: Base-Base interactions energy: -614.936 where: short stacking energy: -274.233 Base-Backbone interact. energy: -2.398 local terms energy: -275.604753 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -77.855 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -875.268185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.268185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.268185 (E_RNA) where: Base-Base interactions energy: -606.605 where: short stacking energy: -268.896 Base-Backbone interact. energy: -2.209 local terms energy: -266.454539 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -79.093 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -812.310296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.310296 (E_RNA) where: Base-Base interactions energy: -567.368 where: short stacking energy: -263.289 Base-Backbone interact. energy: -0.824 local terms energy: -244.117838 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -744.698026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.698026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.698026 (E_RNA) where: Base-Base interactions energy: -480.990 where: short stacking energy: -215.243 Base-Backbone interact. energy: -1.937 local terms energy: -261.771615 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -70.725 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -754.816756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.816756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.816756 (E_RNA) where: Base-Base interactions energy: -499.086 where: short stacking energy: -231.852 Base-Backbone interact. energy: -1.766 local terms energy: -253.965380 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -70.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -694.222651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.222651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.222651 (E_RNA) where: Base-Base interactions energy: -468.446 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.723 local terms energy: -225.052997 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -687.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.110582 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -196.583 Base-Backbone interact. energy: 1.458 local terms energy: -209.018720 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -447.812809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.812809 (E_RNA) where: Base-Base interactions energy: -277.749 where: short stacking energy: -145.269 Base-Backbone interact. energy: 0.629 local terms energy: -170.693649 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -327.942863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942863 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.742 local terms energy: -171.746797 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -13.030 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -237.148719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.148719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.148719 (E_RNA) where: Base-Base interactions energy: -81.267 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.051 local terms energy: -155.830103 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -885.983734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.983734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.983734 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -263.092 Base-Backbone interact. energy: -2.333 local terms energy: -275.358723 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -78.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -878.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.617373 (E_RNA) where: Base-Base interactions energy: -592.107 where: short stacking energy: -262.392 Base-Backbone interact. energy: -1.230 local terms energy: -285.279995 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -77.962 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -827.384979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.384979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.384979 (E_RNA) where: Base-Base interactions energy: -550.590 where: short stacking energy: -246.832 Base-Backbone interact. energy: -0.787 local terms energy: -276.007257 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -76.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -770.010636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.010636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.010636 (E_RNA) where: Base-Base interactions energy: -518.294 where: short stacking energy: -229.719 Base-Backbone interact. energy: -1.394 local terms energy: -250.322345 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -720.430616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.430616 (E_RNA) where: Base-Base interactions energy: -486.476 where: short stacking energy: -223.415 Base-Backbone interact. energy: -0.126 local terms energy: -233.828806 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -57.033 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -700.893650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.893650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.893650 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -211.984 Base-Backbone interact. energy: -0.769 local terms energy: -241.831418 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -60.065 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -660.515475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.515475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.515475 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -180.097 Base-Backbone interact. energy: -1.680 local terms energy: -216.663155 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -465.348603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348603 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.468 local terms energy: -184.709963 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -386.109942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.109942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.109942 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -113.043 Base-Backbone interact. energy: -1.797 local terms energy: -163.075056 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -13.842 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -227.004489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.004489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.004489 (E_RNA) where: Base-Base interactions energy: -78.607 where: short stacking energy: -64.842 Base-Backbone interact. energy: -1.382 local terms energy: -147.015852 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -1.823 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -900.959990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.959990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.959990 (E_RNA) where: Base-Base interactions energy: -615.594 where: short stacking energy: -269.866 Base-Backbone interact. energy: -2.283 local terms energy: -283.083015 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -78.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -880.768875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.768875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.768875 (E_RNA) where: Base-Base interactions energy: -601.882 where: short stacking energy: -264.874 Base-Backbone interact. energy: -0.342 local terms energy: -278.545078 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -777.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.643833 (E_RNA) where: Base-Base interactions energy: -517.872 where: short stacking energy: -240.959 Base-Backbone interact. energy: -0.242 local terms energy: -259.530317 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -798.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.864983 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -246.566 Base-Backbone interact. energy: -0.868 local terms energy: -249.009916 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -742.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.934842 (E_RNA) where: Base-Base interactions energy: -504.290 where: short stacking energy: -227.436 Base-Backbone interact. energy: -0.220 local terms energy: -238.424964 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -56.954 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -708.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.601446 (E_RNA) where: Base-Base interactions energy: -473.854 where: short stacking energy: -212.586 Base-Backbone interact. energy: -1.699 local terms energy: -233.048459 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -673.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.380589 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -172.942 Base-Backbone interact. energy: -1.487 local terms energy: -210.865426 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -426.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.367019 (E_RNA) where: Base-Base interactions energy: -256.492 where: short stacking energy: -136.044 Base-Backbone interact. energy: 0.182 local terms energy: -170.057617 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -420.376275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.376275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.376275 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -129.401 Base-Backbone interact. energy: 1.952 local terms energy: -169.804946 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -220.981471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.981471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.981471 (E_RNA) where: Base-Base interactions energy: -87.800 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.889 local terms energy: -132.292375 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: 11.575 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -914.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.719182 (E_RNA) where: Base-Base interactions energy: -629.946 where: short stacking energy: -271.340 Base-Backbone interact. energy: -2.103 local terms energy: -282.669904 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -854.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.997235 (E_RNA) where: Base-Base interactions energy: -588.350 where: short stacking energy: -246.736 Base-Backbone interact. energy: -0.767 local terms energy: -265.880317 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -772.394471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.394471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.394471 (E_RNA) where: Base-Base interactions energy: -517.939 where: short stacking energy: -240.745 Base-Backbone interact. energy: -0.799 local terms energy: -253.656980 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -63.836 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -769.167249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.167249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.167249 (E_RNA) where: Base-Base interactions energy: -514.566 where: short stacking energy: -251.954 Base-Backbone interact. energy: -0.862 local terms energy: -253.739489 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -78.060 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: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -747.565471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.565471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.565471 (E_RNA) where: Base-Base interactions energy: -497.347 where: short stacking energy: -234.414 Base-Backbone interact. energy: -1.945 local terms energy: -248.273432 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -672.806091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.806091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.806091 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -185.767 Base-Backbone interact. energy: 0.006 local terms energy: -212.488608 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -674.107047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.107047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.107047 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -193.457 Base-Backbone interact. energy: -0.530 local terms energy: -224.634675 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -438.806550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.806550 (E_RNA) where: Base-Base interactions energy: -274.287 where: short stacking energy: -135.898 Base-Backbone interact. energy: 0.943 local terms energy: -165.462177 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -400.323503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.323503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.323503 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -111.368 Base-Backbone interact. energy: 0.446 local terms energy: -156.306206 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -225.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.056726 (E_RNA) where: Base-Base interactions energy: -95.567 where: short stacking energy: -88.457 Base-Backbone interact. energy: 0.670 local terms energy: -130.159857 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: 10.344 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -912.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.439638 (E_RNA) where: Base-Base interactions energy: -618.105 where: short stacking energy: -264.978 Base-Backbone interact. energy: -1.544 local terms energy: -292.791136 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -86.469 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -851.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.354340 (E_RNA) where: Base-Base interactions energy: -584.952 where: short stacking energy: -244.202 Base-Backbone interact. energy: -1.479 local terms energy: -264.923546 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -74.456 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -774.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955181 (E_RNA) where: Base-Base interactions energy: -511.186 where: short stacking energy: -227.763 Base-Backbone interact. energy: -3.222 local terms energy: -260.546788 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -63.719 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -754.036370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.036370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.036370 (E_RNA) where: Base-Base interactions energy: -496.593 where: short stacking energy: -237.739 Base-Backbone interact. energy: -0.303 local terms energy: -257.140843 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -769.904731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.904731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.904731 (E_RNA) where: Base-Base interactions energy: -514.352 where: short stacking energy: -237.641 Base-Backbone interact. energy: -1.435 local terms energy: -254.118102 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -677.466468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.466468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.466468 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -202.256 Base-Backbone interact. energy: 0.781 local terms energy: -209.947196 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -684.129511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.129511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.129511 (E_RNA) where: Base-Base interactions energy: -466.172 where: short stacking energy: -206.110 Base-Backbone interact. energy: 1.399 local terms energy: -219.356422 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -445.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.364492 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -148.816 Base-Backbone interact. energy: 0.592 local terms energy: -161.270921 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -336.326284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326284 (E_RNA) where: Base-Base interactions energy: -176.819 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.255 local terms energy: -159.251699 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -228.299497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.299497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.299497 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -77.972 Base-Backbone interact. energy: -0.375 local terms energy: -134.161274 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 5.926 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -905.225042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.225042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.225042 (E_RNA) where: Base-Base interactions energy: -627.287 where: short stacking energy: -274.991 Base-Backbone interact. energy: -1.127 local terms energy: -276.810935 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -873.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.065294 (E_RNA) where: Base-Base interactions energy: -606.125 where: short stacking energy: -259.789 Base-Backbone interact. energy: -0.691 local terms energy: -266.249535 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -72.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -779.688160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.688160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.688160 (E_RNA) where: Base-Base interactions energy: -526.317 where: short stacking energy: -236.581 Base-Backbone interact. energy: -0.820 local terms energy: -252.550589 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -67.469 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -738.971556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.971556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.971556 (E_RNA) where: Base-Base interactions energy: -485.992 where: short stacking energy: -205.725 Base-Backbone interact. energy: -0.191 local terms energy: -252.788906 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -731.641965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.641965 (E_RNA) where: Base-Base interactions energy: -498.194 where: short stacking energy: -234.465 Base-Backbone interact. energy: 3.375 local terms energy: -236.822770 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -657.889748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.889748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.889748 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -181.796 Base-Backbone interact. energy: -1.108 local terms energy: -223.574731 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -686.961832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.961832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.961832 (E_RNA) where: Base-Base interactions energy: -472.199 where: short stacking energy: -195.248 Base-Backbone interact. energy: -2.535 local terms energy: -212.228449 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -503.389906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389906 (E_RNA) where: Base-Base interactions energy: -337.687 where: short stacking energy: -140.884 Base-Backbone interact. energy: -1.252 local terms energy: -164.450295 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -18.985 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -319.651495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.651495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.651495 (E_RNA) where: Base-Base interactions energy: -147.967 where: short stacking energy: -96.366 Base-Backbone interact. energy: -1.050 local terms energy: -170.635040 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -298.015371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.015371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015371 (E_RNA) where: Base-Base interactions energy: -161.004 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.815 local terms energy: -136.196178 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -881.441808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.441808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.441808 (E_RNA) where: Base-Base interactions energy: -600.691 where: short stacking energy: -264.883 Base-Backbone interact. energy: -3.208 local terms energy: -277.543140 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -878.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.427042 (E_RNA) where: Base-Base interactions energy: -597.003 where: short stacking energy: -271.494 Base-Backbone interact. energy: -1.414 local terms energy: -280.010243 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -748.563048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.563048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.563048 (E_RNA) where: Base-Base interactions energy: -497.010 where: short stacking energy: -235.482 Base-Backbone interact. energy: 0.125 local terms energy: -251.677258 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -67.161 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -776.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.984772 (E_RNA) where: Base-Base interactions energy: -544.626 where: short stacking energy: -222.815 Base-Backbone interact. energy: -0.320 local terms energy: -232.039708 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -702.798240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.798240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.798240 (E_RNA) where: Base-Base interactions energy: -479.613 where: short stacking energy: -216.352 Base-Backbone interact. energy: 2.460 local terms energy: -225.644860 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -699.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.664907 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -215.668 Base-Backbone interact. energy: 0.134 local terms energy: -226.668687 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -54.432 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: 220 Temperature: 1.200000 Total energy: -671.589488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.589488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.589488 (E_RNA) where: Base-Base interactions energy: -457.591 where: short stacking energy: -189.587 Base-Backbone interact. energy: -2.302 local terms energy: -211.697019 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -482.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398796 (E_RNA) where: Base-Base interactions energy: -294.491 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.702 local terms energy: -187.205714 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -20.278 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -325.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740780 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.359 local terms energy: -161.235627 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -253.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.183801 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -85.489 Base-Backbone interact. energy: 1.923 local terms energy: -128.239897 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -914.555935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.555935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.555935 (E_RNA) where: Base-Base interactions energy: -626.626 where: short stacking energy: -269.197 Base-Backbone interact. energy: -2.874 local terms energy: -285.055846 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -39.088 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: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -887.094754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.094754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.094754 (E_RNA) where: Base-Base interactions energy: -615.645 where: short stacking energy: -269.979 Base-Backbone interact. energy: -1.408 local terms energy: -270.041707 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -774.192983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.192983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.192983 (E_RNA) where: Base-Base interactions energy: -517.599 where: short stacking energy: -225.740 Base-Backbone interact. energy: 3.564 local terms energy: -260.157911 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -775.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.678077 (E_RNA) where: Base-Base interactions energy: -522.749 where: short stacking energy: -235.582 Base-Backbone interact. energy: -2.495 local terms energy: -250.434336 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -750.810657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.810657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.810657 (E_RNA) where: Base-Base interactions energy: -511.544 where: short stacking energy: -212.449 Base-Backbone interact. energy: -0.724 local terms energy: -238.542056 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -56.773 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -659.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.149147 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -191.990 Base-Backbone interact. energy: -2.661 local terms energy: -213.484460 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.467 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: 221 Temperature: 1.200000 Total energy: -681.135019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.135019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.135019 (E_RNA) where: Base-Base interactions energy: -456.690 where: short stacking energy: -198.188 Base-Backbone interact. energy: -1.324 local terms energy: -223.120793 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -476.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.844222 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -156.514 Base-Backbone interact. energy: 0.676 local terms energy: -183.493547 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -334.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790007 (E_RNA) where: Base-Base interactions energy: -187.316 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.189 local terms energy: -147.285487 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -5.988 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -259.735627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.735627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.735627 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -85.169 Base-Backbone interact. energy: 0.982 local terms energy: -142.228875 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: 4.521 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: 222 Temperature: 0.900000 Total energy: -910.110460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.110460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.110460 (E_RNA) where: Base-Base interactions energy: -633.419 where: short stacking energy: -278.102 Base-Backbone interact. energy: -0.205 local terms energy: -276.486857 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -871.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.150877 (E_RNA) where: Base-Base interactions energy: -595.872 where: short stacking energy: -258.570 Base-Backbone interact. energy: -2.236 local terms energy: -273.042741 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -777.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.629850 (E_RNA) where: Base-Base interactions energy: -531.305 where: short stacking energy: -238.020 Base-Backbone interact. energy: -0.390 local terms energy: -245.934804 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -75.438 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -756.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.074560 (E_RNA) where: Base-Base interactions energy: -512.191 where: short stacking energy: -232.914 Base-Backbone interact. energy: -0.983 local terms energy: -242.900282 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -761.617041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.617041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.617041 (E_RNA) where: Base-Base interactions energy: -503.832 where: short stacking energy: -239.516 Base-Backbone interact. energy: -2.223 local terms energy: -255.561883 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -67.016 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -657.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.653846 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -191.262 Base-Backbone interact. energy: -1.649 local terms energy: -215.585106 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -633.223628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.223628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.223628 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -195.312 Base-Backbone interact. energy: -1.387 local terms energy: -216.833736 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -44.497 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: 222 Temperature: 1.250000 Total energy: -477.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986925 (E_RNA) where: Base-Base interactions energy: -292.115 where: short stacking energy: -140.805 Base-Backbone interact. energy: -1.664 local terms energy: -184.208208 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -17.198 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -293.316240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.316240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316240 (E_RNA) where: Base-Base interactions energy: -127.476 where: short stacking energy: -93.553 Base-Backbone interact. energy: -1.204 local terms energy: -164.635769 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -333.184942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.184942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.184942 (E_RNA) where: Base-Base interactions energy: -188.282 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.830 local terms energy: -144.072915 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -905.873099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.873099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.873099 (E_RNA) where: Base-Base interactions energy: -647.672 where: short stacking energy: -271.877 Base-Backbone interact. energy: -1.965 local terms energy: -256.235912 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -854.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.381074 (E_RNA) where: Base-Base interactions energy: -589.140 where: short stacking energy: -257.560 Base-Backbone interact. energy: -0.725 local terms energy: -264.515787 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -814.935556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.935556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.935556 (E_RNA) where: Base-Base interactions energy: -549.549 where: short stacking energy: -236.759 Base-Backbone interact. energy: -0.459 local terms energy: -264.927792 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -724.069724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.069724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.069724 (E_RNA) where: Base-Base interactions energy: -481.168 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.915 local terms energy: -241.986400 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -40.230 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: 223 Temperature: 1.100000 Total energy: -758.124600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.124600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.124600 (E_RNA) where: Base-Base interactions energy: -520.736 where: short stacking energy: -248.613 Base-Backbone interact. energy: 3.600 local terms energy: -240.988560 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -62.633 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: 223 Temperature: 1.150000 Total energy: -670.711954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.711954 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -198.598 Base-Backbone interact. energy: -1.521 local terms energy: -225.418543 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -50.335 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: 223 Temperature: 1.200000 Total energy: -651.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.009156 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -198.968 Base-Backbone interact. energy: -0.961 local terms energy: -222.432307 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -484.672616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672616 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.970 local terms energy: -182.799026 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -28.334 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: 223 Temperature: 1.300000 Total energy: -279.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.082905 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -80.362 Base-Backbone interact. energy: 2.192 local terms energy: -156.353235 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -330.536914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.536914 (E_RNA) where: Base-Base interactions energy: -183.968 where: short stacking energy: -97.854 Base-Backbone interact. energy: 1.168 local terms energy: -147.736667 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -3.063 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -895.692498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.692498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.692498 (E_RNA) where: Base-Base interactions energy: -622.114 where: short stacking energy: -277.599 Base-Backbone interact. energy: -1.224 local terms energy: -272.355122 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -882.051630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.051630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.051630 (E_RNA) where: Base-Base interactions energy: -601.829 where: short stacking energy: -255.583 Base-Backbone interact. energy: -0.934 local terms energy: -279.288242 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -78.200 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -786.831007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.831007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.831007 (E_RNA) where: Base-Base interactions energy: -523.766 where: short stacking energy: -229.598 Base-Backbone interact. energy: -0.310 local terms energy: -262.754721 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -68.349 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: 224 Temperature: 1.050000 Total energy: -735.785474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785474 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -218.661 Base-Backbone interact. energy: 0.133 local terms energy: -233.050600 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -747.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.177690 (E_RNA) where: Base-Base interactions energy: -506.589 where: short stacking energy: -240.696 Base-Backbone interact. energy: -0.268 local terms energy: -240.320987 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -688.369594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.369594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.369594 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.669 local terms energy: -240.914656 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -48.922 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -664.972036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.972036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.972036 (E_RNA) where: Base-Base interactions energy: -453.691 where: short stacking energy: -169.970 Base-Backbone interact. energy: 1.032 local terms energy: -212.312839 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -48.015 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -454.971212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971212 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -129.076 Base-Backbone interact. energy: 1.380 local terms energy: -187.486957 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -347.270570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270570 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -112.922 Base-Backbone interact. energy: 1.571 local terms energy: -157.322001 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -236.647236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.647236 (E_RNA) where: Base-Base interactions energy: -94.536 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.671 local terms energy: -141.439772 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: 1.081 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -884.871210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.871210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.871210 (E_RNA) where: Base-Base interactions energy: -595.061 where: short stacking energy: -271.731 Base-Backbone interact. energy: -0.146 local terms energy: -289.664185 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -76.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -871.050610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.050610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.050610 (E_RNA) where: Base-Base interactions energy: -606.587 where: short stacking energy: -263.669 Base-Backbone interact. energy: -0.355 local terms energy: -264.108177 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -771.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.052273 (E_RNA) where: Base-Base interactions energy: -504.955 where: short stacking energy: -208.370 Base-Backbone interact. energy: -2.072 local terms energy: -264.024722 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -749.834860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.834860 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.544 local terms energy: -244.545820 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -61.113 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -763.706620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.706620 (E_RNA) where: Base-Base interactions energy: -505.969 where: short stacking energy: -234.656 Base-Backbone interact. energy: -0.915 local terms energy: -256.822229 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -668.993493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.993493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.993493 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -202.334 Base-Backbone interact. energy: -1.163 local terms energy: -225.793932 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -561.494867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494867 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -168.656 Base-Backbone interact. energy: -2.624 local terms energy: -198.396538 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -36.888 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: 225 Temperature: 1.250000 Total energy: -463.660545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.660545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.660545 (E_RNA) where: Base-Base interactions energy: -298.467 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.400 local terms energy: -164.794188 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -327.421181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.421181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.421181 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.798 local terms energy: -165.478126 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -210.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746708 (E_RNA) where: Base-Base interactions energy: -60.195 where: short stacking energy: -49.315 Base-Backbone interact. energy: 1.103 local terms energy: -151.654414 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: 7.668 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -899.095235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.095235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.095235 (E_RNA) where: Base-Base interactions energy: -608.259 where: short stacking energy: -266.680 Base-Backbone interact. energy: -1.212 local terms energy: -289.623894 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -82.852 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -862.845377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.845377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.845377 (E_RNA) where: Base-Base interactions energy: -590.069 where: short stacking energy: -254.254 Base-Backbone interact. energy: -0.806 local terms energy: -271.970311 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -77.324 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -798.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.715501 (E_RNA) where: Base-Base interactions energy: -537.497 where: short stacking energy: -239.540 Base-Backbone interact. energy: -1.325 local terms energy: -259.893958 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -748.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.946415 (E_RNA) where: Base-Base interactions energy: -495.970 where: short stacking energy: -228.721 Base-Backbone interact. energy: -0.583 local terms energy: -252.392916 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -749.501053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.501053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.501053 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -221.644 Base-Backbone interact. energy: -1.840 local terms energy: -242.332820 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -658.492236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.492236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.492236 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -200.472 Base-Backbone interact. energy: -1.015 local terms energy: -215.619947 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -542.124960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124960 (E_RNA) where: Base-Base interactions energy: -334.919 where: short stacking energy: -144.052 Base-Backbone interact. energy: -1.297 local terms energy: -205.908921 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -486.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.432130 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -131.045 Base-Backbone interact. energy: -1.092 local terms energy: -180.225704 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -266.948991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.948991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.948991 (E_RNA) where: Base-Base interactions energy: -99.397 where: short stacking energy: -94.717 Base-Backbone interact. energy: -1.717 local terms energy: -165.834336 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -318.656602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.656602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.656602 (E_RNA) where: Base-Base interactions energy: -150.229 where: short stacking energy: -103.494 Base-Backbone interact. energy: 3.230 local terms energy: -171.657610 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -884.177142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.177142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.177142 (E_RNA) where: Base-Base interactions energy: -604.986 where: short stacking energy: -266.050 Base-Backbone interact. energy: -1.192 local terms energy: -277.998961 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -79.093 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: 227 Temperature: 0.950000 Total energy: -861.398257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.398257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.398257 (E_RNA) where: Base-Base interactions energy: -600.211 where: short stacking energy: -262.641 Base-Backbone interact. energy: -1.669 local terms energy: -259.518455 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -69.681 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -790.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.840922 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -237.523 Base-Backbone interact. energy: 0.072 local terms energy: -251.487763 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -66.567 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -801.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.690458 (E_RNA) where: Base-Base interactions energy: -566.987 where: short stacking energy: -255.093 Base-Backbone interact. energy: -0.338 local terms energy: -234.365187 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -750.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.966987 (E_RNA) where: Base-Base interactions energy: -506.878 where: short stacking energy: -213.884 Base-Backbone interact. energy: -1.098 local terms energy: -242.990799 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -690.936910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.936910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.936910 (E_RNA) where: Base-Base interactions energy: -484.495 where: short stacking energy: -229.721 Base-Backbone interact. energy: 0.626 local terms energy: -207.067052 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -583.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789286 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.196 local terms energy: -206.720913 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -42.207 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: 227 Temperature: 1.250000 Total energy: -529.612765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612765 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -166.620 Base-Backbone interact. energy: -2.045 local terms energy: -168.186347 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -34.688 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -255.627462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.627462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.627462 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -90.859 Base-Backbone interact. energy: 1.402 local terms energy: -136.435150 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: 5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -423.056956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.056956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.056956 (E_RNA) where: Base-Base interactions energy: -258.614 where: short stacking energy: -127.890 Base-Backbone interact. energy: -1.079 local terms energy: -163.363947 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -895.745524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.745524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.745524 (E_RNA) where: Base-Base interactions energy: -622.711 where: short stacking energy: -274.071 Base-Backbone interact. energy: -0.928 local terms energy: -272.106252 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -84.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -864.867853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.867853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.867853 (E_RNA) where: Base-Base interactions energy: -592.878 where: short stacking energy: -236.127 Base-Backbone interact. energy: -1.985 local terms energy: -270.005300 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -67.064 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -796.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.867880 (E_RNA) where: Base-Base interactions energy: -540.384 where: short stacking energy: -225.062 Base-Backbone interact. energy: -0.668 local terms energy: -255.816377 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -56.363 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -757.165769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.165769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.165769 (E_RNA) where: Base-Base interactions energy: -492.289 where: short stacking energy: -231.129 Base-Backbone interact. energy: -1.030 local terms energy: -263.846292 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -72.627 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -710.677924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.677924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.677924 (E_RNA) where: Base-Base interactions energy: -472.672 where: short stacking energy: -221.449 Base-Backbone interact. energy: 0.316 local terms energy: -238.321578 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -727.968461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.968461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.968461 (E_RNA) where: Base-Base interactions energy: -498.824 where: short stacking energy: -210.333 Base-Backbone interact. energy: -3.123 local terms energy: -226.021277 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.033724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033724 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.184 local terms energy: -212.833213 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -532.626225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626225 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -150.222 Base-Backbone interact. energy: -1.176 local terms energy: -166.942175 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -452.939762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939762 (E_RNA) where: Base-Base interactions energy: -278.580 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.593 local terms energy: -173.766706 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -212.843172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.843172 (E_RNA) where: Base-Base interactions energy: -75.524 where: short stacking energy: -55.489 Base-Backbone interact. energy: 1.861 local terms energy: -139.180285 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: 9.480 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: 229 Temperature: 0.900000 Total energy: -896.827821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.827821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.827821 (E_RNA) where: Base-Base interactions energy: -608.886 where: short stacking energy: -280.842 Base-Backbone interact. energy: -2.099 local terms energy: -285.842582 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -877.832990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.832990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.832990 (E_RNA) where: Base-Base interactions energy: -597.364 where: short stacking energy: -266.240 Base-Backbone interact. energy: -3.230 local terms energy: -277.238585 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -77.706 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -805.891949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.891949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.891949 (E_RNA) where: Base-Base interactions energy: -559.599 where: short stacking energy: -215.477 Base-Backbone interact. energy: -0.786 local terms energy: -245.507020 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -737.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.374302 (E_RNA) where: Base-Base interactions energy: -497.371 where: short stacking energy: -236.193 Base-Backbone interact. energy: 0.399 local terms energy: -240.402268 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -698.106643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.106643 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -202.552 Base-Backbone interact. energy: -0.518 local terms energy: -226.584930 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -61.125 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -734.548160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.548160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.548160 (E_RNA) where: Base-Base interactions energy: -504.929 where: short stacking energy: -219.110 Base-Backbone interact. energy: -0.874 local terms energy: -228.745276 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -57.143 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: 229 Temperature: 1.200000 Total energy: -617.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477967 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.676 local terms energy: -188.180676 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -486.175395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.175395 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -143.274 Base-Backbone interact. energy: 2.676 local terms energy: -185.154482 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -30.726 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -478.504037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.504037 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -146.176 Base-Backbone interact. energy: 1.059 local terms energy: -174.437562 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -248.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604177 (E_RNA) where: Base-Base interactions energy: -90.759 where: short stacking energy: -80.722 Base-Backbone interact. energy: 1.333 local terms energy: -159.177970 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -891.184719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.184719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.184719 (E_RNA) where: Base-Base interactions energy: -616.411 where: short stacking energy: -270.575 Base-Backbone interact. energy: -1.393 local terms energy: -273.380895 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -84.101 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -872.779149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.779149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.779149 (E_RNA) where: Base-Base interactions energy: -595.827 where: short stacking energy: -267.669 Base-Backbone interact. energy: -2.147 local terms energy: -274.804827 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -79.058 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: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -830.154794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.154794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.154794 (E_RNA) where: Base-Base interactions energy: -556.456 where: short stacking energy: -239.469 Base-Backbone interact. energy: -0.694 local terms energy: -273.005197 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -72.301 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -731.391401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.391401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391401 (E_RNA) where: Base-Base interactions energy: -483.925 where: short stacking energy: -236.901 Base-Backbone interact. energy: -0.953 local terms energy: -246.513436 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -723.937424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.937424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.937424 (E_RNA) where: Base-Base interactions energy: -476.220 where: short stacking energy: -220.692 Base-Backbone interact. energy: -1.094 local terms energy: -246.623887 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -57.827 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: 230 Temperature: 1.150000 Total energy: -684.351071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.351071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.351071 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -208.743 Base-Backbone interact. energy: -0.294 local terms energy: -241.773105 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -612.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554193 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.935 local terms energy: -205.119639 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.924 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -480.660209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.660209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660209 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -124.059 Base-Backbone interact. energy: -1.915 local terms energy: -186.589104 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -24.908 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -441.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.838250 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.083 local terms energy: -153.641300 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -245.936676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.936676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.936676 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -73.774 Base-Backbone interact. energy: -1.187 local terms energy: -151.929919 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -0.467 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -902.212992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.212992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.212992 (E_RNA) where: Base-Base interactions energy: -622.337 where: short stacking energy: -278.037 Base-Backbone interact. energy: -1.181 local terms energy: -278.694689 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -82.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -861.123576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.123576 (E_RNA) where: Base-Base interactions energy: -597.461 where: short stacking energy: -265.289 Base-Backbone interact. energy: -1.250 local terms energy: -262.412484 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -34.422 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -811.308277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.308277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.308277 (E_RNA) where: Base-Base interactions energy: -552.748 where: short stacking energy: -226.438 Base-Backbone interact. energy: -0.178 local terms energy: -258.382263 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -733.128767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.128767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.128767 (E_RNA) where: Base-Base interactions energy: -488.953 where: short stacking energy: -215.258 Base-Backbone interact. energy: -0.580 local terms energy: -243.596187 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -703.924810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.924810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.924810 (E_RNA) where: Base-Base interactions energy: -470.960 where: short stacking energy: -205.604 Base-Backbone interact. energy: -1.692 local terms energy: -231.273152 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -672.056708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.056708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.056708 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.694 local terms energy: -221.552894 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -593.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194323 (E_RNA) where: Base-Base interactions energy: -374.421 where: short stacking energy: -187.985 Base-Backbone interact. energy: 0.304 local terms energy: -219.077420 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -540.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526721 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.305 local terms energy: -190.033609 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -445.613713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.613713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.613713 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -110.883 Base-Backbone interact. energy: -1.687 local terms energy: -192.594197 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -15.657 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: 231 Temperature: 1.350000 Total energy: -248.561318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.561318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561318 (E_RNA) where: Base-Base interactions energy: -99.203 where: short stacking energy: -86.256 Base-Backbone interact. energy: 0.828 local terms energy: -150.186778 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -4.725 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -903.157084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.157084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.157084 (E_RNA) where: Base-Base interactions energy: -604.444 where: short stacking energy: -265.119 Base-Backbone interact. energy: -2.950 local terms energy: -295.763096 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -78.657 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: 232 Temperature: 0.950000 Total energy: -870.159376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.159376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.159376 (E_RNA) where: Base-Base interactions energy: -594.114 where: short stacking energy: -264.009 Base-Backbone interact. energy: -0.975 local terms energy: -275.070575 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -78.529 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -818.071705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.071705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.071705 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -241.457 Base-Backbone interact. energy: -1.011 local terms energy: -255.467958 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -66.752 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -754.012990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.012990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.012990 (E_RNA) where: Base-Base interactions energy: -506.664 where: short stacking energy: -228.620 Base-Backbone interact. energy: -0.864 local terms energy: -246.485359 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -33.198 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -731.722701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.722701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.722701 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -215.802 Base-Backbone interact. energy: -0.992 local terms energy: -237.263682 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -66.075 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -692.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.508933 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -204.250 Base-Backbone interact. energy: -1.015 local terms energy: -242.241832 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -52.065 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -559.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205043 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -156.726 Base-Backbone interact. energy: -1.466 local terms energy: -188.749096 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -557.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333253 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -153.289 Base-Backbone interact. energy: -1.881 local terms energy: -189.110111 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -429.482221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.482221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.482221 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -99.092 Base-Backbone interact. energy: -1.861 local terms energy: -160.968066 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -6.100 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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -220.457045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.457045 (E_RNA) where: Base-Base interactions energy: -85.205 where: short stacking energy: -62.680 Base-Backbone interact. energy: 6.028 local terms energy: -141.280342 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: 2.550 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -903.821721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.821721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.821721 (E_RNA) where: Base-Base interactions energy: -620.788 where: short stacking energy: -260.434 Base-Backbone interact. energy: 0.220 local terms energy: -283.252848 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -867.325828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.325828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.325828 (E_RNA) where: Base-Base interactions energy: -596.187 where: short stacking energy: -265.563 Base-Backbone interact. energy: -0.897 local terms energy: -270.242166 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -814.751308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.751308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.751308 (E_RNA) where: Base-Base interactions energy: -546.156 where: short stacking energy: -238.494 Base-Backbone interact. energy: -1.042 local terms energy: -267.552654 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -66.627 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -784.096152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.096152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.096152 (E_RNA) where: Base-Base interactions energy: -531.549 where: short stacking energy: -228.954 Base-Backbone interact. energy: -1.904 local terms energy: -250.643690 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -731.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.119166 (E_RNA) where: Base-Base interactions energy: -481.124 where: short stacking energy: -210.860 Base-Backbone interact. energy: 1.338 local terms energy: -251.333379 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -62.340 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: 233 Temperature: 1.150000 Total energy: -679.163537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.163537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.163537 (E_RNA) where: Base-Base interactions energy: -470.723 where: short stacking energy: -211.673 Base-Backbone interact. energy: 1.592 local terms energy: -210.032379 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -583.854611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854611 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -177.879 Base-Backbone interact. energy: -0.673 local terms energy: -206.808373 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -32.084 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -552.616184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616184 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -158.317 Base-Backbone interact. energy: 1.096 local terms energy: -222.527134 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -426.604616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.604616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.604616 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -134.191 Base-Backbone interact. energy: 1.325 local terms energy: -171.344372 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -16.088 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: 233 Temperature: 1.350000 Total energy: -231.621977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.621977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.621977 (E_RNA) where: Base-Base interactions energy: -91.585 where: short stacking energy: -78.676 Base-Backbone interact. energy: 0.372 local terms energy: -140.409023 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: 0.832 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -886.790107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.790107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.790107 (E_RNA) where: Base-Base interactions energy: -605.706 where: short stacking energy: -278.290 Base-Backbone interact. energy: -0.279 local terms energy: -280.804289 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -865.686556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.686556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.686556 (E_RNA) where: Base-Base interactions energy: -601.941 where: short stacking energy: -273.985 Base-Backbone interact. energy: -1.866 local terms energy: -261.879353 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -82.494 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -831.923252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.923252 (E_RNA) where: Base-Base interactions energy: -573.094 where: short stacking energy: -249.604 Base-Backbone interact. energy: -2.131 local terms energy: -256.697799 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -66.823 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -787.721064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.721064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721064 (E_RNA) where: Base-Base interactions energy: -539.687 where: short stacking energy: -247.731 Base-Backbone interact. energy: -2.426 local terms energy: -245.608700 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -67.249 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -741.715331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.715331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.715331 (E_RNA) where: Base-Base interactions energy: -493.656 where: short stacking energy: -222.025 Base-Backbone interact. energy: -1.154 local terms energy: -246.904979 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -62.807 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -682.697538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.697538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.697538 (E_RNA) where: Base-Base interactions energy: -470.966 where: short stacking energy: -205.486 Base-Backbone interact. energy: -0.582 local terms energy: -211.150130 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -563.538879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538879 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -167.117 Base-Backbone interact. energy: -2.415 local terms energy: -189.848357 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -25.692 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: 234 Temperature: 1.250000 Total energy: -502.707199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707199 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -156.749 Base-Backbone interact. energy: 0.734 local terms energy: -183.465232 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -444.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.964830 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -125.025 Base-Backbone interact. energy: -1.526 local terms energy: -170.104280 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -235.566968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.566968 (E_RNA) where: Base-Base interactions energy: -108.801 where: short stacking energy: -69.305 Base-Backbone interact. energy: 5.272 local terms energy: -132.038739 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: 2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -885.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.777032 (E_RNA) where: Base-Base interactions energy: -601.075 where: short stacking energy: -269.386 Base-Backbone interact. energy: -0.447 local terms energy: -284.254842 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -888.730237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.730237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.730237 (E_RNA) where: Base-Base interactions energy: -607.965 where: short stacking energy: -262.231 Base-Backbone interact. energy: -0.749 local terms energy: -280.016043 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -821.317089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.317089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.317089 (E_RNA) where: Base-Base interactions energy: -559.266 where: short stacking energy: -237.918 Base-Backbone interact. energy: -0.332 local terms energy: -261.718981 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -66.416 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -765.366644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.366644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.366644 (E_RNA) where: Base-Base interactions energy: -514.879 where: short stacking energy: -223.107 Base-Backbone interact. energy: 0.080 local terms energy: -250.568103 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -58.274 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -728.797973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.797973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.797973 (E_RNA) where: Base-Base interactions energy: -482.342 where: short stacking energy: -220.186 Base-Backbone interact. energy: -1.630 local terms energy: -244.825473 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -53.668 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -692.846323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.846323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.846323 (E_RNA) where: Base-Base interactions energy: -461.412 where: short stacking energy: -194.281 Base-Backbone interact. energy: -0.420 local terms energy: -231.014674 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.645 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -583.436128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436128 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -159.227 Base-Backbone interact. energy: -1.281 local terms energy: -206.159172 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -475.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.632802 (E_RNA) where: Base-Base interactions energy: -294.942 where: short stacking energy: -135.371 Base-Backbone interact. energy: 2.831 local terms energy: -183.522035 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -27.783 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -434.251065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.251065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.251065 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.772 local terms energy: -194.007749 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -226.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.235934 (E_RNA) where: Base-Base interactions energy: -70.306 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.685 local terms energy: -155.244785 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -896.070329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.070329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.070329 (E_RNA) where: Base-Base interactions energy: -619.977 where: short stacking energy: -268.187 Base-Backbone interact. energy: -0.652 local terms energy: -275.441552 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -890.236011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.236011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.236011 (E_RNA) where: Base-Base interactions energy: -622.519 where: short stacking energy: -281.025 Base-Backbone interact. energy: -0.225 local terms energy: -267.491798 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -78.078 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -838.013802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.013802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.013802 (E_RNA) where: Base-Base interactions energy: -567.565 where: short stacking energy: -252.397 Base-Backbone interact. energy: 0.500 local terms energy: -270.949139 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -770.767402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.767402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.767402 (E_RNA) where: Base-Base interactions energy: -543.572 where: short stacking energy: -223.175 Base-Backbone interact. energy: -0.070 local terms energy: -227.125353 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -693.174344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.174344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.174344 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -201.372 Base-Backbone interact. energy: -1.445 local terms energy: -230.650534 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -53.489 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -702.248667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.248667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.248667 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -218.987 Base-Backbone interact. energy: -0.388 local terms energy: -224.178327 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -60.328 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: 236 Temperature: 1.200000 Total energy: -592.457579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457579 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -175.296 Base-Backbone interact. energy: -2.697 local terms energy: -212.512241 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -498.269693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.269693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269693 (E_RNA) where: Base-Base interactions energy: -303.360 where: short stacking energy: -158.254 Base-Backbone interact. energy: 0.510 local terms energy: -195.419744 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -452.194563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194563 (E_RNA) where: Base-Base interactions energy: -256.781 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.643 local terms energy: -194.770877 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -24.903 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -220.509895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.509895 (E_RNA) where: Base-Base interactions energy: -75.162 where: short stacking energy: -67.788 Base-Backbone interact. energy: -1.614 local terms energy: -143.733068 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: 5.055 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -907.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.584414 (E_RNA) where: Base-Base interactions energy: -623.947 where: short stacking energy: -266.765 Base-Backbone interact. energy: -1.311 local terms energy: -282.326651 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -82.189 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: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -864.365823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.365823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.365823 (E_RNA) where: Base-Base interactions energy: -601.090 where: short stacking energy: -262.679 Base-Backbone interact. energy: -1.263 local terms energy: -262.012586 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -74.288 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -805.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.202284 (E_RNA) where: Base-Base interactions energy: -542.028 where: short stacking energy: -245.202 Base-Backbone interact. energy: -0.736 local terms energy: -262.437811 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -62.046 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: 237 Temperature: 1.050000 Total energy: -761.530264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.530264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530264 (E_RNA) where: Base-Base interactions energy: -512.903 where: short stacking energy: -230.046 Base-Backbone interact. energy: -1.949 local terms energy: -246.678290 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -58.390 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -689.766333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.766333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.766333 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.661 local terms energy: -221.111389 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -663.746009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.746009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.746009 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -190.747 Base-Backbone interact. energy: 1.716 local terms energy: -215.999628 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -589.034418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034418 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.216 local terms energy: -201.451498 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -42.157 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -501.470057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470057 (E_RNA) where: Base-Base interactions energy: -310.196 where: short stacking energy: -133.397 Base-Backbone interact. energy: 0.361 local terms energy: -191.634911 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -32.376 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -484.655632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.655632 (E_RNA) where: Base-Base interactions energy: -301.129 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.057 local terms energy: -183.469601 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -27.840 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -242.430392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.430392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.430392 (E_RNA) where: Base-Base interactions energy: -101.902 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.142 local terms energy: -140.386273 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -908.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.181220 (E_RNA) where: Base-Base interactions energy: -637.048 where: short stacking energy: -260.245 Base-Backbone interact. energy: -0.835 local terms energy: -270.298943 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -878.543110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.543110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.543110 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -269.912 Base-Backbone interact. energy: -1.921 local terms energy: -273.579029 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -76.447 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: 238 Temperature: 1.000000 Total energy: -759.334605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.334605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.334605 (E_RNA) where: Base-Base interactions energy: -509.259 where: short stacking energy: -229.184 Base-Backbone interact. energy: -1.530 local terms energy: -248.545520 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -36.930 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -793.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.268016 (E_RNA) where: Base-Base interactions energy: -558.048 where: short stacking energy: -237.714 Base-Backbone interact. energy: -0.758 local terms energy: -234.461466 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -658.070198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.070198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.070198 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -190.319 Base-Backbone interact. energy: 0.331 local terms energy: -213.430084 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -699.033495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.033495 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -206.164 Base-Backbone interact. energy: -0.202 local terms energy: -238.860404 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -55.965 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -546.191759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191759 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -161.210 Base-Backbone interact. energy: -1.751 local terms energy: -200.398155 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -562.309101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309101 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.998 local terms energy: -200.645472 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -486.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050362 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.901 local terms energy: -178.143957 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.324 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -217.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685652 (E_RNA) where: Base-Base interactions energy: -74.562 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.971 local terms energy: -142.153056 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -907.048905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.048905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.048905 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -260.001 Base-Backbone interact. energy: -1.169 local terms energy: -284.574214 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -906.813168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.813168 (E_RNA) where: Base-Base interactions energy: -617.283 where: short stacking energy: -263.306 Base-Backbone interact. energy: -2.965 local terms energy: -286.564704 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -757.876894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.876894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.876894 (E_RNA) where: Base-Base interactions energy: -506.753 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.065 local terms energy: -251.058567 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -716.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.452896 (E_RNA) where: Base-Base interactions energy: -480.117 where: short stacking energy: -214.498 Base-Backbone interact. energy: -1.078 local terms energy: -235.258192 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -761.529147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.529147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.529147 (E_RNA) where: Base-Base interactions energy: -524.279 where: short stacking energy: -229.752 Base-Backbone interact. energy: -0.060 local terms energy: -237.189674 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -646.314477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.314477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.314477 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.975 local terms energy: -208.533919 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.432 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -523.325042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325042 (E_RNA) where: Base-Base interactions energy: -322.643 where: short stacking energy: -145.008 Base-Backbone interact. energy: -1.993 local terms energy: -198.689456 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -29.393 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -532.353218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.353218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353218 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -151.190 Base-Backbone interact. energy: 1.603 local terms energy: -204.543284 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -26.244 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -516.400775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.400775 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -164.058 Base-Backbone interact. energy: -1.623 local terms energy: -164.943267 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -236.575026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.575026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.575026 (E_RNA) where: Base-Base interactions energy: -91.145 where: short stacking energy: -63.690 Base-Backbone interact. energy: 0.864 local terms energy: -146.293831 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -901.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.135068 (E_RNA) where: Base-Base interactions energy: -621.040 where: short stacking energy: -258.708 Base-Backbone interact. energy: -1.127 local terms energy: -278.968207 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -897.579862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.579862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.579862 (E_RNA) where: Base-Base interactions energy: -630.201 where: short stacking energy: -276.096 Base-Backbone interact. energy: -1.234 local terms energy: -266.144265 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -78.351 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -804.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.096800 (E_RNA) where: Base-Base interactions energy: -539.853 where: short stacking energy: -261.768 Base-Backbone interact. energy: -2.324 local terms energy: -261.919726 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -69.398 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -711.383663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.383663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.383663 (E_RNA) where: Base-Base interactions energy: -473.778 where: short stacking energy: -204.986 Base-Backbone interact. energy: 0.444 local terms energy: -238.049084 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -52.520 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -776.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.927399 (E_RNA) where: Base-Base interactions energy: -525.624 where: short stacking energy: -232.580 Base-Backbone interact. energy: -0.823 local terms energy: -250.480623 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -581.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912940 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -177.137 Base-Backbone interact. energy: -0.635 local terms energy: -201.769407 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -581.214703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214703 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -162.661 Base-Backbone interact. energy: 4.913 local terms energy: -195.248233 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -33.737 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -541.085404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.085404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085404 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -151.259 Base-Backbone interact. energy: 1.794 local terms energy: -183.572171 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.624 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -506.546697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.546697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546697 (E_RNA) where: Base-Base interactions energy: -315.153 where: short stacking energy: -144.743 Base-Backbone interact. energy: -1.006 local terms energy: -190.387976 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -229.878170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.878170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.878170 (E_RNA) where: Base-Base interactions energy: -84.578 where: short stacking energy: -80.701 Base-Backbone interact. energy: 1.079 local terms energy: -146.379871 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -29.490 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -877.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.521917 (E_RNA) where: Base-Base interactions energy: -604.162 where: short stacking energy: -261.605 Base-Backbone interact. energy: -0.322 local terms energy: -273.037933 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -885.261053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.261053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.261053 (E_RNA) where: Base-Base interactions energy: -607.439 where: short stacking energy: -266.323 Base-Backbone interact. energy: -1.978 local terms energy: -275.844524 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -789.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.110130 (E_RNA) where: Base-Base interactions energy: -536.363 where: short stacking energy: -245.663 Base-Backbone interact. energy: -1.402 local terms energy: -251.345100 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -65.715 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: 241 Temperature: 1.050000 Total energy: -698.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.027504 (E_RNA) where: Base-Base interactions energy: -455.843 where: short stacking energy: -218.155 Base-Backbone interact. energy: -0.920 local terms energy: -241.265161 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -64.045 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -727.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.553851 (E_RNA) where: Base-Base interactions energy: -493.292 where: short stacking energy: -208.724 Base-Backbone interact. energy: 1.398 local terms energy: -235.659221 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -578.719367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719367 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -176.769 Base-Backbone interact. energy: -2.141 local terms energy: -193.603997 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -525.421526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.421526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421526 (E_RNA) where: Base-Base interactions energy: -327.189 where: short stacking energy: -166.160 Base-Backbone interact. energy: 1.079 local terms energy: -199.312231 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -37.150 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -527.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443976 (E_RNA) where: Base-Base interactions energy: -353.660 where: short stacking energy: -152.412 Base-Backbone interact. energy: 2.147 local terms energy: -175.931921 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -531.825391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825391 (E_RNA) where: Base-Base interactions energy: -351.268 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.224 local terms energy: -180.333467 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.113 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -230.440142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.440142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.440142 (E_RNA) where: Base-Base interactions energy: -115.287 where: short stacking energy: -93.495 Base-Backbone interact. energy: -1.404 local terms energy: -113.749496 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -906.683004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.683004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.683004 (E_RNA) where: Base-Base interactions energy: -619.073 where: short stacking energy: -274.676 Base-Backbone interact. energy: -0.625 local terms energy: -286.984318 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -860.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.151517 (E_RNA) where: Base-Base interactions energy: -591.446 where: short stacking energy: -258.612 Base-Backbone interact. energy: 0.047 local terms energy: -268.752088 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -795.016463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.016463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.016463 (E_RNA) where: Base-Base interactions energy: -542.083 where: short stacking energy: -240.281 Base-Backbone interact. energy: -1.450 local terms energy: -251.483075 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -700.929234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.929234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.929234 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -213.810 Base-Backbone interact. energy: 0.524 local terms energy: -229.049048 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -49.362 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -743.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.898095 (E_RNA) where: Base-Base interactions energy: -501.931 where: short stacking energy: -216.727 Base-Backbone interact. energy: 0.443 local terms energy: -242.409986 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -53.368 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: 242 Temperature: 1.150000 Total energy: -626.340901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.340901 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -196.300 Base-Backbone interact. energy: -1.522 local terms energy: -206.322456 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -504.485123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485123 (E_RNA) where: Base-Base interactions energy: -308.507 where: short stacking energy: -149.234 Base-Backbone interact. energy: -2.201 local terms energy: -193.776595 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.349466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349466 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.989 local terms energy: -184.413629 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -572.175615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175615 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -169.137 Base-Backbone interact. energy: -1.474 local terms energy: -199.207046 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -229.714566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.714566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.714566 (E_RNA) where: Base-Base interactions energy: -76.665 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.422 local terms energy: -152.628246 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -9.965 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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -910.026691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.026691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.026691 (E_RNA) where: Base-Base interactions energy: -626.069 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.760 local terms energy: -283.197171 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -861.110992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.110992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.110992 (E_RNA) where: Base-Base interactions energy: -584.286 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.610 local terms energy: -276.215081 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -813.374663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.374663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.374663 (E_RNA) where: Base-Base interactions energy: -561.086 where: short stacking energy: -247.972 Base-Backbone interact. energy: -1.592 local terms energy: -250.696848 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -788.429800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.429800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.429800 (E_RNA) where: Base-Base interactions energy: -532.206 where: short stacking energy: -248.741 Base-Backbone interact. energy: -1.557 local terms energy: -254.667180 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -65.517 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: 243 Temperature: 1.100000 Total energy: -702.109808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.109808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.109808 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -199.146 Base-Backbone interact. energy: -1.246 local terms energy: -244.640174 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -625.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.893393 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -192.393 Base-Backbone interact. energy: -0.272 local terms energy: -199.255900 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -535.838738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838738 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.529 local terms energy: -203.877359 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -573.899168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.899168 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -167.096 Base-Backbone interact. energy: -1.225 local terms energy: -191.210058 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -39.948 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: 243 Temperature: 1.300000 Total energy: -460.895646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.895646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.895646 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -156.202 Base-Backbone interact. energy: -1.154 local terms energy: -165.471672 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -231.543433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.543433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.543433 (E_RNA) where: Base-Base interactions energy: -107.593 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.836 local terms energy: -123.113931 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -913.326150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.326150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.326150 (E_RNA) where: Base-Base interactions energy: -613.993 where: short stacking energy: -266.780 Base-Backbone interact. energy: -2.562 local terms energy: -296.771023 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -87.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -841.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.653413 (E_RNA) where: Base-Base interactions energy: -573.692 where: short stacking energy: -247.188 Base-Backbone interact. energy: -0.634 local terms energy: -267.326852 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -842.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.841887 (E_RNA) where: Base-Base interactions energy: -576.645 where: short stacking energy: -281.327 Base-Backbone interact. energy: -0.348 local terms energy: -265.848808 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -79.572 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -766.346612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.346612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.346612 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -242.438 Base-Backbone interact. energy: -1.285 local terms energy: -244.213320 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -35.020 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -682.684111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.684111 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -205.015 Base-Backbone interact. energy: -0.309 local terms energy: -216.894668 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -632.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.779325 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -187.412 Base-Backbone interact. energy: -2.121 local terms energy: -215.476731 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -28.401 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -610.242288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242288 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -190.526 Base-Backbone interact. energy: -0.431 local terms energy: -199.661878 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -508.730644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.730644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730644 (E_RNA) where: Base-Base interactions energy: -306.389 where: short stacking energy: -145.727 Base-Backbone interact. energy: -1.965 local terms energy: -200.376369 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -430.736165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.736165 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -135.365 Base-Backbone interact. energy: 2.042 local terms energy: -180.752347 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -224.362334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.362334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.362334 (E_RNA) where: Base-Base interactions energy: -68.833 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.756 local terms energy: -154.773491 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -15.438 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -914.356884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.356884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.356884 (E_RNA) where: Base-Base interactions energy: -638.972 where: short stacking energy: -282.365 Base-Backbone interact. energy: 0.105 local terms energy: -275.489992 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -83.586 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -857.679556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.679556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.679556 (E_RNA) where: Base-Base interactions energy: -576.546 where: short stacking energy: -254.550 Base-Backbone interact. energy: -1.838 local terms energy: -279.295838 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -812.884428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.884428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.884428 (E_RNA) where: Base-Base interactions energy: -544.636 where: short stacking energy: -234.992 Base-Backbone interact. energy: -0.777 local terms energy: -267.471159 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -43.113 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -769.700192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.700192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.700192 (E_RNA) where: Base-Base interactions energy: -519.999 where: short stacking energy: -239.754 Base-Backbone interact. energy: -1.275 local terms energy: -248.426020 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -37.549 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -699.783422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.783422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.783422 (E_RNA) where: Base-Base interactions energy: -474.674 where: short stacking energy: -234.921 Base-Backbone interact. energy: -1.432 local terms energy: -223.677772 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -659.567537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.567537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567537 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -213.025 Base-Backbone interact. energy: 0.672 local terms energy: -225.334256 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -550.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055804 (E_RNA) where: Base-Base interactions energy: -352.797 where: short stacking energy: -161.039 Base-Backbone interact. energy: 0.158 local terms energy: -197.417242 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.702622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702622 (E_RNA) where: Base-Base interactions energy: -305.337 where: short stacking energy: -151.937 Base-Backbone interact. energy: -1.131 local terms energy: -196.234622 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -363.004086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.004086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.004086 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -104.699 Base-Backbone interact. energy: -1.238 local terms energy: -151.020491 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -213.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521710 (E_RNA) where: Base-Base interactions energy: -71.593 where: short stacking energy: -66.786 Base-Backbone interact. energy: 3.561 local terms energy: -145.490039 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -909.813184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.813184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.813184 (E_RNA) where: Base-Base interactions energy: -632.094 where: short stacking energy: -277.753 Base-Backbone interact. energy: -0.888 local terms energy: -276.831562 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -844.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.071289 (E_RNA) where: Base-Base interactions energy: -564.330 where: short stacking energy: -265.031 Base-Backbone interact. energy: -1.276 local terms energy: -278.465441 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -823.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.617529 (E_RNA) where: Base-Base interactions energy: -568.114 where: short stacking energy: -260.805 Base-Backbone interact. energy: -0.955 local terms energy: -254.548147 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -764.939849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.939849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.939849 (E_RNA) where: Base-Base interactions energy: -519.393 where: short stacking energy: -226.144 Base-Backbone interact. energy: -2.368 local terms energy: -243.178901 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -715.945157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.945157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.945157 (E_RNA) where: Base-Base interactions energy: -478.467 where: short stacking energy: -223.898 Base-Backbone interact. energy: -1.803 local terms energy: -235.675686 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -670.077018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.077018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.077018 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.339 local terms energy: -236.441254 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -578.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969118 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.175 local terms energy: -212.434895 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -484.381458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381458 (E_RNA) where: Base-Base interactions energy: -298.715 where: short stacking energy: -129.026 Base-Backbone interact. energy: 2.453 local terms energy: -188.119032 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -403.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.472672 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -95.065 Base-Backbone interact. energy: 0.357 local terms energy: -179.850803 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -250.874030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.874030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.874030 (E_RNA) where: Base-Base interactions energy: -86.658 where: short stacking energy: -85.406 Base-Backbone interact. energy: 1.808 local terms energy: -166.024077 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -913.942852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.942852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.942852 (E_RNA) where: Base-Base interactions energy: -622.553 where: short stacking energy: -265.424 Base-Backbone interact. energy: -1.838 local terms energy: -289.551758 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -81.249 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -834.100201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.100201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.100201 (E_RNA) where: Base-Base interactions energy: -561.768 where: short stacking energy: -251.236 Base-Backbone interact. energy: -0.529 local terms energy: -271.802661 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -76.407 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: 247 Temperature: 1.000000 Total energy: -822.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.862084 (E_RNA) where: Base-Base interactions energy: -546.587 where: short stacking energy: -245.956 Base-Backbone interact. energy: -1.512 local terms energy: -274.763603 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -74.139 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -766.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.050999 (E_RNA) where: Base-Base interactions energy: -522.511 where: short stacking energy: -228.208 Base-Backbone interact. energy: -1.848 local terms energy: -241.691936 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -729.372446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.372446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.372446 (E_RNA) where: Base-Base interactions energy: -511.262 where: short stacking energy: -219.250 Base-Backbone interact. energy: -1.433 local terms energy: -216.678172 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -700.460482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.460482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.460482 (E_RNA) where: Base-Base interactions energy: -456.566 where: short stacking energy: -218.229 Base-Backbone interact. energy: -0.862 local terms energy: -243.032903 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -594.890574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890574 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.919 local terms energy: -201.824177 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -42.084 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -460.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192760 (E_RNA) where: Base-Base interactions energy: -297.639 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.756 local terms energy: -161.797841 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -470.080685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.080685 (E_RNA) where: Base-Base interactions energy: -289.223 where: short stacking energy: -133.789 Base-Backbone interact. energy: -1.350 local terms energy: -179.507802 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -224.544102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.544102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544102 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -57.249 Base-Backbone interact. energy: 0.990 local terms energy: -134.650548 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 9.432 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -908.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.904787 (E_RNA) where: Base-Base interactions energy: -619.658 where: short stacking energy: -281.446 Base-Backbone interact. energy: -3.929 local terms energy: -285.318418 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -85.333 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -858.817847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.817847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.817847 (E_RNA) where: Base-Base interactions energy: -581.214 where: short stacking energy: -265.904 Base-Backbone interact. energy: 0.005 local terms energy: -277.609041 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -816.076716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.076716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.076716 (E_RNA) where: Base-Base interactions energy: -553.217 where: short stacking energy: -230.231 Base-Backbone interact. energy: -1.057 local terms energy: -261.803102 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -66.611 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -729.408513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.408513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.408513 (E_RNA) where: Base-Base interactions energy: -481.172 where: short stacking energy: -220.888 Base-Backbone interact. energy: -0.301 local terms energy: -247.935750 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -679.954427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.954427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.954427 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -215.396 Base-Backbone interact. energy: 3.470 local terms energy: -235.814946 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -56.839 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -688.426458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.426458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.426458 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -201.900 Base-Backbone interact. energy: -0.814 local terms energy: -227.158179 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -30.954 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -577.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288847 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.794 local terms energy: -185.112801 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -513.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137790 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -166.996 Base-Backbone interact. energy: -1.621 local terms energy: -185.851322 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -27.474 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -465.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.875129 (E_RNA) where: Base-Base interactions energy: -274.684 where: short stacking energy: -113.285 Base-Backbone interact. energy: -1.453 local terms energy: -189.738561 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -19.382 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -226.369252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.369252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.369252 (E_RNA) where: Base-Base interactions energy: -74.487 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.574 local terms energy: -151.308388 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -920.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.576246 (E_RNA) where: Base-Base interactions energy: -641.978 where: short stacking energy: -267.256 Base-Backbone interact. energy: -1.253 local terms energy: -277.345561 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -840.148847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.148847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.148847 (E_RNA) where: Base-Base interactions energy: -553.299 where: short stacking energy: -252.687 Base-Backbone interact. energy: -1.008 local terms energy: -285.841190 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -81.035 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -826.091556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.091556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.091556 (E_RNA) where: Base-Base interactions energy: -542.692 where: short stacking energy: -245.904 Base-Backbone interact. energy: -2.357 local terms energy: -281.042205 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -77.557 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -721.475147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.475147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.475147 (E_RNA) where: Base-Base interactions energy: -479.662 where: short stacking energy: -220.987 Base-Backbone interact. energy: 0.364 local terms energy: -242.177315 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -65.715 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -715.121879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.121879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.121879 (E_RNA) where: Base-Base interactions energy: -472.297 where: short stacking energy: -218.577 Base-Backbone interact. energy: -0.353 local terms energy: -242.471851 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -53.738 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -703.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.807664 (E_RNA) where: Base-Base interactions energy: -465.013 where: short stacking energy: -207.178 Base-Backbone interact. energy: -2.357 local terms energy: -236.437245 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -577.761885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761885 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.851 local terms energy: -203.132374 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -493.460254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.460254 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -136.176 Base-Backbone interact. energy: -0.572 local terms energy: -193.274052 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -24.147 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: 249 Temperature: 1.300000 Total energy: -449.942782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.942782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.942782 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.222 local terms energy: -176.108042 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -222.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273235 (E_RNA) where: Base-Base interactions energy: -77.466 where: short stacking energy: -69.241 Base-Backbone interact. energy: 3.682 local terms energy: -148.489175 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: 6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -865.397011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.397011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.397011 (E_RNA) where: Base-Base interactions energy: -590.823 where: short stacking energy: -248.254 Base-Backbone interact. energy: -1.205 local terms energy: -273.368706 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -926.108739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.108739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.108739 (E_RNA) where: Base-Base interactions energy: -651.038 where: short stacking energy: -288.636 Base-Backbone interact. energy: -0.016 local terms energy: -275.054068 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -825.254035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.254035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.254035 (E_RNA) where: Base-Base interactions energy: -566.539 where: short stacking energy: -249.932 Base-Backbone interact. energy: -2.322 local terms energy: -256.392400 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -76.064 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -718.960326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.960326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.960326 (E_RNA) where: Base-Base interactions energy: -476.810 where: short stacking energy: -221.723 Base-Backbone interact. energy: -1.551 local terms energy: -240.599509 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -716.311969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.311969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.311969 (E_RNA) where: Base-Base interactions energy: -459.166 where: short stacking energy: -208.514 Base-Backbone interact. energy: -1.044 local terms energy: -256.102176 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -40.027 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -695.095693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.095693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.095693 (E_RNA) where: Base-Base interactions energy: -468.953 where: short stacking energy: -238.586 Base-Backbone interact. energy: 2.581 local terms energy: -228.724091 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -566.271825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271825 (E_RNA) where: Base-Base interactions energy: -361.756 where: short stacking energy: -167.188 Base-Backbone interact. energy: 0.123 local terms energy: -204.638869 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -516.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132971 (E_RNA) where: Base-Base interactions energy: -325.018 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.890 local terms energy: -190.225372 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -373.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.288205 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -118.366 Base-Backbone interact. energy: 1.746 local terms energy: -186.646717 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -247.911349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.911349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.911349 (E_RNA) where: Base-Base interactions energy: -117.523 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.500 local terms energy: -129.888717 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -848.406576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.406576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.406576 (E_RNA) where: Base-Base interactions energy: -581.713 where: short stacking energy: -250.503 Base-Backbone interact. energy: -0.877 local terms energy: -265.816293 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -903.735973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.735973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.735973 (E_RNA) where: Base-Base interactions energy: -628.507 where: short stacking energy: -274.696 Base-Backbone interact. energy: -1.651 local terms energy: -273.578169 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -84.521 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -825.679880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.679880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.679880 (E_RNA) where: Base-Base interactions energy: -559.121 where: short stacking energy: -236.476 Base-Backbone interact. energy: -0.646 local terms energy: -265.913608 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -748.706272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.706272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.706272 (E_RNA) where: Base-Base interactions energy: -498.499 where: short stacking energy: -237.550 Base-Backbone interact. energy: -0.503 local terms energy: -249.704510 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -62.593 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -698.047101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.047101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.047101 (E_RNA) where: Base-Base interactions energy: -466.628 where: short stacking energy: -192.694 Base-Backbone interact. energy: -1.575 local terms energy: -229.843727 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -678.201244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.201244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201244 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -207.122 Base-Backbone interact. energy: -0.616 local terms energy: -240.410820 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -565.860019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860019 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -139.176 Base-Backbone interact. energy: -1.210 local terms energy: -213.754437 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -488.568705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.568705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.568705 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.494 local terms energy: -159.547764 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -350.034132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034132 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -116.003 Base-Backbone interact. energy: 1.685 local terms energy: -160.445696 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -19.486 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -222.000265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000265 (E_RNA) where: Base-Base interactions energy: -73.706 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.702 local terms energy: -147.591939 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -922.187387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.187387 (E_RNA) where: Base-Base interactions energy: -626.083 where: short stacking energy: -287.272 Base-Backbone interact. energy: -2.011 local terms energy: -294.093962 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -860.035886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.035886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.035886 (E_RNA) where: Base-Base interactions energy: -577.941 where: short stacking energy: -255.075 Base-Backbone interact. energy: -1.870 local terms energy: -280.225375 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -69.787 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -798.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.988047 (E_RNA) where: Base-Base interactions energy: -528.335 where: short stacking energy: -235.200 Base-Backbone interact. energy: -1.855 local terms energy: -268.798767 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -763.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.305436 (E_RNA) where: Base-Base interactions energy: -514.054 where: short stacking energy: -249.975 Base-Backbone interact. energy: 1.694 local terms energy: -250.945997 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -709.595385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.595385 (E_RNA) where: Base-Base interactions energy: -488.098 where: short stacking energy: -218.516 Base-Backbone interact. energy: -0.463 local terms energy: -221.034409 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -50.316 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -657.494100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.494100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.494100 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -198.572 Base-Backbone interact. energy: -1.122 local terms energy: -217.508927 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -53.266 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -594.942317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942317 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -167.784 Base-Backbone interact. energy: -2.773 local terms energy: -198.773179 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -28.542 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -492.495121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495121 (E_RNA) where: Base-Base interactions energy: -311.796 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.636 local terms energy: -180.063172 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -327.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926023 (E_RNA) where: Base-Base interactions energy: -156.369 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.019 local terms energy: -171.538805 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -227.910247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.910247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910247 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -72.224 Base-Backbone interact. energy: -1.954 local terms energy: -142.977589 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -927.229376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.229376 (E_RNA) where: Base-Base interactions energy: -639.507 where: short stacking energy: -285.205 Base-Backbone interact. energy: -0.668 local terms energy: -287.054329 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -86.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -829.864541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.864541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.864541 (E_RNA) where: Base-Base interactions energy: -572.693 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.369 local terms energy: -256.802028 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -67.277 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -831.893847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.893847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.893847 (E_RNA) where: Base-Base interactions energy: -559.930 where: short stacking energy: -252.264 Base-Backbone interact. energy: -0.809 local terms energy: -271.155632 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -70.578 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -763.200805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.200805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200805 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -216.960 Base-Backbone interact. energy: -1.240 local terms energy: -253.646988 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -60.078 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -715.958309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.958309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.958309 (E_RNA) where: Base-Base interactions energy: -472.310 where: short stacking energy: -217.388 Base-Backbone interact. energy: 0.317 local terms energy: -243.964925 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -33.430 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -704.015387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.015387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.015387 (E_RNA) where: Base-Base interactions energy: -465.753 where: short stacking energy: -205.060 Base-Backbone interact. energy: -0.886 local terms energy: -237.376253 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -55.257 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -581.116302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116302 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -161.989 Base-Backbone interact. energy: 6.546 local terms energy: -207.407398 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -484.106916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106916 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.055 local terms energy: -189.997712 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -33.236 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: 253 Temperature: 1.300000 Total energy: -324.610400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610400 (E_RNA) where: Base-Base interactions energy: -188.601 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.534 local terms energy: -135.475735 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 3.193 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -242.828235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.828235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.828235 (E_RNA) where: Base-Base interactions energy: -81.050 where: short stacking energy: -76.690 Base-Backbone interact. energy: 0.194 local terms energy: -161.972600 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -912.264517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.264517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.264517 (E_RNA) where: Base-Base interactions energy: -636.935 where: short stacking energy: -271.891 Base-Backbone interact. energy: -0.093 local terms energy: -275.236026 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -84.516 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -867.406135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.406135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.406135 (E_RNA) where: Base-Base interactions energy: -596.565 where: short stacking energy: -241.100 Base-Backbone interact. energy: -2.476 local terms energy: -268.365586 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -71.584 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -837.136656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.136656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.136656 (E_RNA) where: Base-Base interactions energy: -567.345 where: short stacking energy: -243.181 Base-Backbone interact. energy: 2.038 local terms energy: -271.829770 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -767.039918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.039918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.039918 (E_RNA) where: Base-Base interactions energy: -523.105 where: short stacking energy: -228.357 Base-Backbone interact. energy: -0.158 local terms energy: -243.776686 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -716.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.413019 (E_RNA) where: Base-Base interactions energy: -470.499 where: short stacking energy: -216.808 Base-Backbone interact. energy: -1.765 local terms energy: -244.148885 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -699.408054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.408054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.408054 (E_RNA) where: Base-Base interactions energy: -472.921 where: short stacking energy: -208.137 Base-Backbone interact. energy: -0.385 local terms energy: -226.102605 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -580.934417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934417 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -167.547 Base-Backbone interact. energy: 1.011 local terms energy: -186.160355 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -468.307251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.307251 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -128.252 Base-Backbone interact. energy: -2.576 local terms energy: -192.020175 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -29.576 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: 254 Temperature: 1.300000 Total energy: -347.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.367879 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.603 local terms energy: -158.033173 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -217.187795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187795 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -65.842 Base-Backbone interact. energy: 6.321 local terms energy: -141.769114 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -0.775 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -919.034124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.034124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.034124 (E_RNA) where: Base-Base interactions energy: -643.525 where: short stacking energy: -275.712 Base-Backbone interact. energy: -0.360 local terms energy: -275.148776 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -81.373 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: 255 Temperature: 0.950000 Total energy: -840.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.533511 (E_RNA) where: Base-Base interactions energy: -573.358 where: short stacking energy: -246.168 Base-Backbone interact. energy: -3.108 local terms energy: -264.066916 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -807.440167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.440167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.440167 (E_RNA) where: Base-Base interactions energy: -562.115 where: short stacking energy: -254.260 Base-Backbone interact. energy: -0.716 local terms energy: -244.608991 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -72.415 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -790.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.123124 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -230.869 Base-Backbone interact. energy: -1.130 local terms energy: -241.436567 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -31.171 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -735.170355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.170355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.170355 (E_RNA) where: Base-Base interactions energy: -505.032 where: short stacking energy: -220.688 Base-Backbone interact. energy: -0.826 local terms energy: -229.312236 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -687.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.687584 (E_RNA) where: Base-Base interactions energy: -452.411 where: short stacking energy: -222.065 Base-Backbone interact. energy: -0.745 local terms energy: -234.531735 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -59.455 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.021143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021143 (E_RNA) where: Base-Base interactions energy: -361.365 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.729 local terms energy: -208.926208 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -24.803 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -476.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.601604 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -134.182 Base-Backbone interact. energy: -1.490 local terms energy: -184.242403 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -336.968497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.968497 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -103.582 Base-Backbone interact. energy: 0.221 local terms energy: -171.297788 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.573976 (E_RNA) where: Base-Base interactions energy: -72.626 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.097 local terms energy: -146.850039 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -900.236957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.236957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.236957 (E_RNA) where: Base-Base interactions energy: -616.655 where: short stacking energy: -262.924 Base-Backbone interact. energy: -1.373 local terms energy: -282.209437 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -843.091570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.091570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.091570 (E_RNA) where: Base-Base interactions energy: -585.421 where: short stacking energy: -248.474 Base-Backbone interact. energy: -0.634 local terms energy: -257.036237 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -814.246725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.246725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.246725 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -255.605 Base-Backbone interact. energy: 0.231 local terms energy: -270.893552 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -71.250 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -781.975106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.975106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.975106 (E_RNA) where: Base-Base interactions energy: -522.896 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.180 local terms energy: -258.898787 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -731.294862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.294862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.294862 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -211.245 Base-Backbone interact. energy: -1.311 local terms energy: -209.299600 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -683.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.436200 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -219.867 Base-Backbone interact. energy: -0.987 local terms energy: -222.697023 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -55.204 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: 256 Temperature: 1.200000 Total energy: -611.401367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401367 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -183.910 Base-Backbone interact. energy: -0.195 local terms energy: -214.646969 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -502.044853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044853 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -131.888 Base-Backbone interact. energy: -2.701 local terms energy: -174.824968 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -24.332 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -302.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656450 (E_RNA) where: Base-Base interactions energy: -152.595 where: short stacking energy: -87.225 Base-Backbone interact. energy: -1.588 local terms energy: -148.472751 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -228.855938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.855938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.855938 (E_RNA) where: Base-Base interactions energy: -94.669 where: short stacking energy: -78.105 Base-Backbone interact. energy: 4.347 local terms energy: -138.533363 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: 8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -921.864962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864962 (E_RNA) where: Base-Base interactions energy: -644.741 where: short stacking energy: -271.797 Base-Backbone interact. energy: -1.671 local terms energy: -275.453381 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -80.538 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -818.812592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.812592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.812592 (E_RNA) where: Base-Base interactions energy: -568.317 where: short stacking energy: -239.727 Base-Backbone interact. energy: -0.434 local terms energy: -250.060866 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -821.816544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.816544 (E_RNA) where: Base-Base interactions energy: -562.732 where: short stacking energy: -257.259 Base-Backbone interact. energy: -2.021 local terms energy: -257.064313 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -813.546614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.546614 (E_RNA) where: Base-Base interactions energy: -548.087 where: short stacking energy: -239.706 Base-Backbone interact. energy: -0.325 local terms energy: -265.134568 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -739.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.269001 (E_RNA) where: Base-Base interactions energy: -496.585 where: short stacking energy: -209.654 Base-Backbone interact. energy: -0.312 local terms energy: -242.372076 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -693.060693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.060693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.060693 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -216.808 Base-Backbone interact. energy: 0.280 local terms energy: -230.638331 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -585.397359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397359 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -161.816 Base-Backbone interact. energy: -1.003 local terms energy: -212.601183 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -32.310 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -519.831822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.831822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831822 (E_RNA) where: Base-Base interactions energy: -323.147 where: short stacking energy: -171.675 Base-Backbone interact. energy: 1.806 local terms energy: -198.490462 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -352.334098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.334098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.334098 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -100.331 Base-Backbone interact. energy: 0.647 local terms energy: -162.098307 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -238.795351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.795351 (E_RNA) where: Base-Base interactions energy: -86.761 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.818 local terms energy: -151.216021 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -901.964275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.964275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.964275 (E_RNA) where: Base-Base interactions energy: -629.148 where: short stacking energy: -273.813 Base-Backbone interact. energy: -1.204 local terms energy: -271.611897 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -78.583 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -844.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.642939 (E_RNA) where: Base-Base interactions energy: -579.775 where: short stacking energy: -255.783 Base-Backbone interact. energy: 1.456 local terms energy: -266.324309 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -801.044168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.044168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.044168 (E_RNA) where: Base-Base interactions energy: -544.862 where: short stacking energy: -248.152 Base-Backbone interact. energy: -0.556 local terms energy: -255.626999 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -791.490835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.490835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.490835 (E_RNA) where: Base-Base interactions energy: -540.489 where: short stacking energy: -252.568 Base-Backbone interact. energy: -2.232 local terms energy: -248.769677 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -69.292 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -716.665886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.665886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.665886 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -220.381 Base-Backbone interact. energy: -2.333 local terms energy: -243.457358 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -63.472 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -708.901189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.901189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.901189 (E_RNA) where: Base-Base interactions energy: -489.846 where: short stacking energy: -221.161 Base-Backbone interact. energy: -2.238 local terms energy: -216.817300 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.174 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: 258 Temperature: 1.200000 Total energy: -584.466843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466843 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.550 local terms energy: -202.998300 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -24.456 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -469.203223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.203223 (E_RNA) where: Base-Base interactions energy: -291.976 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.134 local terms energy: -177.093538 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -19.143 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: 258 Temperature: 1.300000 Total energy: -317.218293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.218293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.218293 (E_RNA) where: Base-Base interactions energy: -155.160 where: short stacking energy: -96.106 Base-Backbone interact. energy: 1.173 local terms energy: -163.230811 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -226.501725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.501725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.501725 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -73.892 Base-Backbone interact. energy: 1.747 local terms energy: -142.718476 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -919.715391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.715391 (E_RNA) where: Base-Base interactions energy: -647.720 where: short stacking energy: -275.197 Base-Backbone interact. energy: -0.448 local terms energy: -271.548059 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -826.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.466773 (E_RNA) where: Base-Base interactions energy: -561.443 where: short stacking energy: -260.319 Base-Backbone interact. energy: -0.362 local terms energy: -264.662117 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -835.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.984186 (E_RNA) where: Base-Base interactions energy: -573.250 where: short stacking energy: -246.465 Base-Backbone interact. energy: 0.602 local terms energy: -263.335985 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -807.696061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.696061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.696061 (E_RNA) where: Base-Base interactions energy: -544.911 where: short stacking energy: -258.888 Base-Backbone interact. energy: -1.615 local terms energy: -261.170100 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -75.636 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -729.986279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.986279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.986279 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -217.268 Base-Backbone interact. energy: -0.170 local terms energy: -243.668621 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -68.555 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -656.944919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.944919 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -182.559 Base-Backbone interact. energy: -1.538 local terms energy: -220.327687 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -582.471080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471080 (E_RNA) where: Base-Base interactions energy: -362.363 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.281 local terms energy: -219.826643 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -535.489093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489093 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -178.502 Base-Backbone interact. energy: -1.389 local terms energy: -171.428453 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.634 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -343.417152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.417152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.417152 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.989 local terms energy: -166.611506 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -11.381 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -259.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.394093 (E_RNA) where: Base-Base interactions energy: -112.511 where: short stacking energy: -76.686 Base-Backbone interact. energy: 1.341 local terms energy: -148.224324 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -0.793 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -902.712125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.712125 (E_RNA) where: Base-Base interactions energy: -629.027 where: short stacking energy: -270.993 Base-Backbone interact. energy: -2.427 local terms energy: -271.258092 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -836.787436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.787436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.787436 (E_RNA) where: Base-Base interactions energy: -564.718 where: short stacking energy: -241.126 Base-Backbone interact. energy: 0.062 local terms energy: -272.131891 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -71.058 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -831.255135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.255135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.255135 (E_RNA) where: Base-Base interactions energy: -545.701 where: short stacking energy: -242.925 Base-Backbone interact. energy: -1.655 local terms energy: -283.898912 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -70.369 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -760.135272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.135272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.135272 (E_RNA) where: Base-Base interactions energy: -514.271 where: short stacking energy: -212.510 Base-Backbone interact. energy: -0.745 local terms energy: -245.119035 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -720.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.170650 (E_RNA) where: Base-Base interactions energy: -479.167 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.804 local terms energy: -240.199258 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -52.911 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -692.091255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.091255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.091255 (E_RNA) where: Base-Base interactions energy: -464.145 where: short stacking energy: -217.158 Base-Backbone interact. energy: -0.767 local terms energy: -227.178456 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -56.037 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: 260 Temperature: 1.200000 Total energy: -573.094296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094296 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -179.922 Base-Backbone interact. energy: 3.106 local terms energy: -204.099848 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -583.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846874 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.008 local terms energy: -186.402839 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -361.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.627125 (E_RNA) where: Base-Base interactions energy: -197.495 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.740 local terms energy: -163.392389 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -15.260 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -250.513589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.513589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.513589 (E_RNA) where: Base-Base interactions energy: -99.386 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.074 local terms energy: -151.053501 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -924.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.817872 (E_RNA) where: Base-Base interactions energy: -636.803 where: short stacking energy: -272.763 Base-Backbone interact. energy: -2.030 local terms energy: -285.984471 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -837.806955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.806955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.806955 (E_RNA) where: Base-Base interactions energy: -568.882 where: short stacking energy: -255.633 Base-Backbone interact. energy: -0.820 local terms energy: -268.104839 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -70.669 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -829.131448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.131448 (E_RNA) where: Base-Base interactions energy: -555.011 where: short stacking energy: -250.560 Base-Backbone interact. energy: -1.158 local terms energy: -272.962486 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -777.670803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.670803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.670803 (E_RNA) where: Base-Base interactions energy: -514.861 where: short stacking energy: -218.802 Base-Backbone interact. energy: -1.358 local terms energy: -261.451440 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -701.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.810115 (E_RNA) where: Base-Base interactions energy: -465.214 where: short stacking energy: -210.398 Base-Backbone interact. energy: 1.158 local terms energy: -237.753791 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -58.151 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: 261 Temperature: 1.150000 Total energy: -701.558007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.558007 (E_RNA) where: Base-Base interactions energy: -465.786 where: short stacking energy: -211.220 Base-Backbone interact. energy: -2.047 local terms energy: -233.724577 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -593.026834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026834 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.225 local terms energy: -193.462354 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -21.012 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -598.654043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.654043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.654043 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -194.192 Base-Backbone interact. energy: -0.520 local terms energy: -195.582266 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -38.332 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -358.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564321 (E_RNA) where: Base-Base interactions energy: -195.220 where: short stacking energy: -123.513 Base-Backbone interact. energy: -2.751 local terms energy: -160.593161 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -219.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.188936 (E_RNA) where: Base-Base interactions energy: -86.852 where: short stacking energy: -63.242 Base-Backbone interact. energy: -1.605 local terms energy: -130.731399 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: 4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -909.996938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.996938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.996938 (E_RNA) where: Base-Base interactions energy: -636.055 where: short stacking energy: -261.140 Base-Backbone interact. energy: -0.647 local terms energy: -273.295218 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -74.481 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -840.608583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.608583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.608583 (E_RNA) where: Base-Base interactions energy: -570.251 where: short stacking energy: -243.636 Base-Backbone interact. energy: -1.736 local terms energy: -268.620873 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -801.785246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.785246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.785246 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -236.307 Base-Backbone interact. energy: -2.254 local terms energy: -263.804346 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -795.678903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.678903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.678903 (E_RNA) where: Base-Base interactions energy: -540.029 where: short stacking energy: -236.517 Base-Backbone interact. energy: -2.490 local terms energy: -253.159668 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -750.944492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.944492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.944492 (E_RNA) where: Base-Base interactions energy: -522.820 where: short stacking energy: -225.258 Base-Backbone interact. energy: -0.423 local terms energy: -227.700660 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -679.858155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.858155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.858155 (E_RNA) where: Base-Base interactions energy: -460.494 where: short stacking energy: -196.431 Base-Backbone interact. energy: -0.663 local terms energy: -218.701231 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -675.015065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.015065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.015065 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -202.581 Base-Backbone interact. energy: -2.833 local terms energy: -218.568643 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -57.050 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -580.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532970 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.260 local terms energy: -189.389370 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -28.431 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -320.422003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.422003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.422003 (E_RNA) where: Base-Base interactions energy: -144.273 where: short stacking energy: -81.022 Base-Backbone interact. energy: 0.304 local terms energy: -176.453244 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -13.169 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -336.568611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.568611 (E_RNA) where: Base-Base interactions energy: -177.330 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.646 local terms energy: -158.592827 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -916.916504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.916504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.916504 (E_RNA) where: Base-Base interactions energy: -643.380 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.787 local terms energy: -272.748660 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -853.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.723596 (E_RNA) where: Base-Base interactions energy: -566.086 where: short stacking energy: -254.936 Base-Backbone interact. energy: -0.215 local terms energy: -287.422934 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -805.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.803248 (E_RNA) where: Base-Base interactions energy: -545.716 where: short stacking energy: -228.210 Base-Backbone interact. energy: -1.520 local terms energy: -258.567799 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -63.808 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -815.238777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.238777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.238777 (E_RNA) where: Base-Base interactions energy: -561.601 where: short stacking energy: -254.799 Base-Backbone interact. energy: 2.680 local terms energy: -256.317970 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -752.899235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.899235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.899235 (E_RNA) where: Base-Base interactions energy: -514.407 where: short stacking energy: -227.402 Base-Backbone interact. energy: -2.330 local terms energy: -236.161941 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -691.743606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.743606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.743606 (E_RNA) where: Base-Base interactions energy: -468.318 where: short stacking energy: -215.643 Base-Backbone interact. energy: -0.622 local terms energy: -222.803806 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -670.911296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.911296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.911296 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -189.285 Base-Backbone interact. energy: -0.083 local terms energy: -232.402972 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -548.562903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562903 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -179.709 Base-Backbone interact. energy: -0.773 local terms energy: -189.807611 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -42.066 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -336.763939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.763939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763939 (E_RNA) where: Base-Base interactions energy: -177.715 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.541 local terms energy: -158.507412 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -333.809181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809181 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -106.728 Base-Backbone interact. energy: -1.341 local terms energy: -145.942105 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -910.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.804154 (E_RNA) where: Base-Base interactions energy: -635.079 where: short stacking energy: -275.988 Base-Backbone interact. energy: -0.764 local terms energy: -274.961432 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -79.855 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -827.509104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.509104 (E_RNA) where: Base-Base interactions energy: -566.889 where: short stacking energy: -239.367 Base-Backbone interact. energy: -1.291 local terms energy: -259.329515 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -825.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.732948 (E_RNA) where: Base-Base interactions energy: -543.204 where: short stacking energy: -265.508 Base-Backbone interact. energy: -0.128 local terms energy: -282.401067 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -789.583191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.583191 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -232.607 Base-Backbone interact. energy: -1.758 local terms energy: -255.866250 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -59.167 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -758.370526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.370526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.370526 (E_RNA) where: Base-Base interactions energy: -522.731 where: short stacking energy: -226.007 Base-Backbone interact. energy: -1.162 local terms energy: -234.477448 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -634.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.258110 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.713 local terms energy: -223.901587 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -656.838116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.838116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.838116 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -198.616 Base-Backbone interact. energy: -2.826 local terms energy: -213.468343 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -34.984 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -540.556605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556605 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -165.449 Base-Backbone interact. energy: 1.113 local terms energy: -200.662539 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -388.375946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.375946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.375946 (E_RNA) where: Base-Base interactions energy: -230.239 where: short stacking energy: -104.979 Base-Backbone interact. energy: -1.207 local terms energy: -156.929598 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -328.508620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.508620 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.612 local terms energy: -170.711010 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -895.496957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.496957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.496957 (E_RNA) where: Base-Base interactions energy: -623.967 where: short stacking energy: -262.041 Base-Backbone interact. energy: -0.542 local terms energy: -270.988335 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -42.360 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -836.335294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.335294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.335294 (E_RNA) where: Base-Base interactions energy: -567.815 where: short stacking energy: -267.169 Base-Backbone interact. energy: 1.619 local terms energy: -270.139685 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -73.631 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -850.877593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.877593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.877593 (E_RNA) where: Base-Base interactions energy: -591.346 where: short stacking energy: -261.800 Base-Backbone interact. energy: -1.199 local terms energy: -258.332347 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -73.867 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -814.789790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.789790 (E_RNA) where: Base-Base interactions energy: -536.141 where: short stacking energy: -224.626 Base-Backbone interact. energy: -2.050 local terms energy: -276.598437 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -779.888671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.888671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.888671 (E_RNA) where: Base-Base interactions energy: -519.903 where: short stacking energy: -222.943 Base-Backbone interact. energy: -0.598 local terms energy: -259.387543 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -621.836708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.836708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.836708 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -180.923 Base-Backbone interact. energy: -0.691 local terms energy: -225.203348 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -677.118734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.118734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.118734 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -212.807 Base-Backbone interact. energy: 0.154 local terms energy: -234.065352 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -61.569 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -547.190065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190065 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -159.404 Base-Backbone interact. energy: -1.784 local terms energy: -184.967035 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -336.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.469125 (E_RNA) where: Base-Base interactions energy: -165.207 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.702 local terms energy: -170.560425 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -287.397502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.397502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.397502 (E_RNA) where: Base-Base interactions energy: -135.445 where: short stacking energy: -75.401 Base-Backbone interact. energy: -2.001 local terms energy: -149.951820 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -909.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.302802 (E_RNA) where: Base-Base interactions energy: -638.308 where: short stacking energy: -259.782 Base-Backbone interact. energy: -2.340 local terms energy: -268.654703 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -842.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.011984 (E_RNA) where: Base-Base interactions energy: -578.245 where: short stacking energy: -262.831 Base-Backbone interact. energy: -1.913 local terms energy: -261.853917 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -38.503 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -819.794825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.794825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.794825 (E_RNA) where: Base-Base interactions energy: -553.138 where: short stacking energy: -250.380 Base-Backbone interact. energy: -1.881 local terms energy: -264.775757 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -801.931197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.931197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.931197 (E_RNA) where: Base-Base interactions energy: -539.707 where: short stacking energy: -251.523 Base-Backbone interact. energy: -1.132 local terms energy: -261.092896 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -73.284 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -749.830210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.830210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.830210 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -209.273 Base-Backbone interact. energy: -1.459 local terms energy: -246.592711 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -662.271000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.271000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.271000 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -190.936 Base-Backbone interact. energy: -0.805 local terms energy: -214.439875 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -661.012771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.012771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.012771 (E_RNA) where: Base-Base interactions energy: -454.841 where: short stacking energy: -204.467 Base-Backbone interact. energy: -0.432 local terms energy: -205.739925 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.393 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -524.724857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.724857 (E_RNA) where: Base-Base interactions energy: -333.030 where: short stacking energy: -145.937 Base-Backbone interact. energy: -1.354 local terms energy: -190.341174 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -320.273149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273149 (E_RNA) where: Base-Base interactions energy: -179.003 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.596 local terms energy: -140.673973 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -252.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808476 (E_RNA) where: Base-Base interactions energy: -111.256 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.577 local terms energy: -140.974942 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: 7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -896.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.607809 (E_RNA) where: Base-Base interactions energy: -624.355 where: short stacking energy: -272.093 Base-Backbone interact. energy: -1.610 local terms energy: -270.643026 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -858.689805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.689805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.689805 (E_RNA) where: Base-Base interactions energy: -588.505 where: short stacking energy: -267.845 Base-Backbone interact. energy: 1.163 local terms energy: -271.347166 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -75.700 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -820.147603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.147603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.147603 (E_RNA) where: Base-Base interactions energy: -554.766 where: short stacking energy: -245.447 Base-Backbone interact. energy: -0.407 local terms energy: -264.974802 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -40.290 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: 267 Temperature: 1.050000 Total energy: -798.096379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.096379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.096379 (E_RNA) where: Base-Base interactions energy: -544.698 where: short stacking energy: -234.943 Base-Backbone interact. energy: 0.307 local terms energy: -253.705552 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -720.792147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.792147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.792147 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -197.924 Base-Backbone interact. energy: 1.427 local terms energy: -232.678837 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -58.712 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -662.304192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.304192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.304192 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.419 local terms energy: -231.231318 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -41.624 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -632.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.213222 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -197.245 Base-Backbone interact. energy: -0.939 local terms energy: -211.153076 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -45.075 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -528.810055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.810055 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.260 local terms energy: -180.307508 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -33.448 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: 267 Temperature: 1.300000 Total energy: -340.143264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143264 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -97.818 Base-Backbone interact. energy: -1.439 local terms energy: -157.694735 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -276.668276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.668276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.668276 (E_RNA) where: Base-Base interactions energy: -134.970 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.510 local terms energy: -141.188107 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -927.387307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.387307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.387307 (E_RNA) where: Base-Base interactions energy: -642.234 where: short stacking energy: -276.076 Base-Backbone interact. energy: 1.108 local terms energy: -286.261221 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -847.704807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.704807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.704807 (E_RNA) where: Base-Base interactions energy: -573.183 where: short stacking energy: -260.830 Base-Backbone interact. energy: -2.157 local terms energy: -272.365252 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -74.093 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -855.773895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.773895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.773895 (E_RNA) where: Base-Base interactions energy: -573.678 where: short stacking energy: -257.834 Base-Backbone interact. energy: -2.354 local terms energy: -279.741813 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -74.984 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -774.392441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.392441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.392441 (E_RNA) where: Base-Base interactions energy: -524.549 where: short stacking energy: -219.524 Base-Backbone interact. energy: -1.848 local terms energy: -247.995559 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -742.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.031443 (E_RNA) where: Base-Base interactions energy: -505.447 where: short stacking energy: -229.179 Base-Backbone interact. energy: -2.024 local terms energy: -234.559768 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -705.297323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.297323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.297323 (E_RNA) where: Base-Base interactions energy: -477.592 where: short stacking energy: -200.387 Base-Backbone interact. energy: -0.910 local terms energy: -226.795679 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -57.866 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -606.508350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508350 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.591 local terms energy: -192.134791 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -536.559719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559719 (E_RNA) where: Base-Base interactions energy: -345.487 where: short stacking energy: -149.186 Base-Backbone interact. energy: -1.570 local terms energy: -189.502560 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -23.839 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -367.487859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.487859 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -132.712 Base-Backbone interact. energy: 0.362 local terms energy: -168.331976 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -294.131470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131470 (E_RNA) where: Base-Base interactions energy: -139.237 where: short stacking energy: -89.325 Base-Backbone interact. energy: 1.215 local terms energy: -156.109384 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -920.585559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.585559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.585559 (E_RNA) where: Base-Base interactions energy: -643.542 where: short stacking energy: -281.559 Base-Backbone interact. energy: -1.593 local terms energy: -275.450861 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -82.002 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -847.422211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.422211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.422211 (E_RNA) where: Base-Base interactions energy: -567.845 where: short stacking energy: -245.304 Base-Backbone interact. energy: -0.875 local terms energy: -278.702674 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -73.194 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -844.512178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.512178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.512178 (E_RNA) where: Base-Base interactions energy: -564.686 where: short stacking energy: -256.504 Base-Backbone interact. energy: -0.631 local terms energy: -279.194560 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -791.331259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.331259 (E_RNA) where: Base-Base interactions energy: -544.672 where: short stacking energy: -244.342 Base-Backbone interact. energy: -1.795 local terms energy: -244.864171 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -68.831 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -742.156881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.156881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.156881 (E_RNA) where: Base-Base interactions energy: -508.430 where: short stacking energy: -206.215 Base-Backbone interact. energy: 0.626 local terms energy: -234.353416 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -53.208 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -684.825310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.825310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.825310 (E_RNA) where: Base-Base interactions energy: -469.782 where: short stacking energy: -195.738 Base-Backbone interact. energy: -1.355 local terms energy: -213.689003 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -635.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436202 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.381 local terms energy: -223.817402 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -526.623899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.623899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.623899 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.902 local terms energy: -186.233833 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -28.691 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -363.609163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.609163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609163 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.388 local terms energy: -156.303316 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -264.862741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.862741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.862741 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -77.235 Base-Backbone interact. energy: 0.435 local terms energy: -129.229408 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -930.948527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.948527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.948527 (E_RNA) where: Base-Base interactions energy: -643.672 where: short stacking energy: -274.772 Base-Backbone interact. energy: -2.152 local terms energy: -285.124416 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -857.077336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.077336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.077336 (E_RNA) where: Base-Base interactions energy: -581.538 where: short stacking energy: -271.671 Base-Backbone interact. energy: -1.195 local terms energy: -274.344504 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -78.423 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: 270 Temperature: 1.000000 Total energy: -806.704614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.704614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.704614 (E_RNA) where: Base-Base interactions energy: -532.819 where: short stacking energy: -235.603 Base-Backbone interact. energy: -1.139 local terms energy: -272.746621 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -810.510070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.510070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.510070 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -235.260 Base-Backbone interact. energy: -2.029 local terms energy: -258.880301 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -738.048649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.048649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.048649 (E_RNA) where: Base-Base interactions energy: -512.456 where: short stacking energy: -231.872 Base-Backbone interact. energy: -0.943 local terms energy: -224.649358 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -55.197 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -635.945503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.945503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.945503 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -187.474 Base-Backbone interact. energy: 2.785 local terms energy: -223.135606 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -607.136473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136473 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -180.289 Base-Backbone interact. energy: -4.169 local terms energy: -206.771155 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -546.453508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453508 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -153.452 Base-Backbone interact. energy: -1.570 local terms energy: -193.648400 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -25.172 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: 270 Temperature: 1.300000 Total energy: -339.649139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.649139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.649139 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -107.534 Base-Backbone interact. energy: -1.732 local terms energy: -144.030425 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -309.377625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.377625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.377625 (E_RNA) where: Base-Base interactions energy: -163.987 where: short stacking energy: -107.544 Base-Backbone interact. energy: 0.425 local terms energy: -145.815912 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -1.610 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -925.713088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.713088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.713088 (E_RNA) where: Base-Base interactions energy: -632.184 where: short stacking energy: -277.133 Base-Backbone interact. energy: -1.633 local terms energy: -291.896715 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -86.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -862.637611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.637611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.637611 (E_RNA) where: Base-Base interactions energy: -582.490 where: short stacking energy: -247.496 Base-Backbone interact. energy: -1.489 local terms energy: -278.657854 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -75.336 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -777.183924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.183924 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -249.468 Base-Backbone interact. energy: -0.651 local terms energy: -256.440732 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -72.336 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -760.990776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.990776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.990776 (E_RNA) where: Base-Base interactions energy: -515.052 where: short stacking energy: -226.038 Base-Backbone interact. energy: -0.679 local terms energy: -245.260486 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -68.519 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -796.080264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.080264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.080264 (E_RNA) where: Base-Base interactions energy: -555.872 where: short stacking energy: -223.591 Base-Backbone interact. energy: -0.394 local terms energy: -239.814270 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -667.609470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.609470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.609470 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -197.687 Base-Backbone interact. energy: -0.541 local terms energy: -237.315941 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -616.148188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.148188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.148188 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -194.466 Base-Backbone interact. energy: -0.794 local terms energy: -215.364168 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -43.041 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -539.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.631547 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.103 local terms energy: -207.013655 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -349.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.712340 (E_RNA) where: Base-Base interactions energy: -172.097 where: short stacking energy: -96.695 Base-Backbone interact. energy: 0.616 local terms energy: -178.231448 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -339.377546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.377546 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -91.332 Base-Backbone interact. energy: -1.838 local terms energy: -147.383615 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -908.540611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.540611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.540611 (E_RNA) where: Base-Base interactions energy: -626.695 where: short stacking energy: -273.004 Base-Backbone interact. energy: -1.338 local terms energy: -280.506933 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -858.823320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.823320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.823320 (E_RNA) where: Base-Base interactions energy: -582.850 where: short stacking energy: -254.938 Base-Backbone interact. energy: -1.191 local terms energy: -274.781730 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -42.200 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -771.714629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.714629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.714629 (E_RNA) where: Base-Base interactions energy: -520.600 where: short stacking energy: -239.974 Base-Backbone interact. energy: -0.319 local terms energy: -250.795390 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -33.861 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -772.912893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.912893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.912893 (E_RNA) where: Base-Base interactions energy: -523.823 where: short stacking energy: -250.246 Base-Backbone interact. energy: -0.208 local terms energy: -248.881864 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -798.414921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.414921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.414921 (E_RNA) where: Base-Base interactions energy: -562.462 where: short stacking energy: -230.823 Base-Backbone interact. energy: -1.646 local terms energy: -234.307177 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -65.163 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -667.619816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.619816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.619816 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -206.227 Base-Backbone interact. energy: 0.114 local terms energy: -228.163588 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -600.235080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235080 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -189.698 Base-Backbone interact. energy: -0.522 local terms energy: -196.279855 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -575.809402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809402 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.311 local terms energy: -195.978790 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -318.197217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.197217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197217 (E_RNA) where: Base-Base interactions energy: -155.643 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.996 local terms energy: -161.558789 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -14.850 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -317.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700463 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -98.891 Base-Backbone interact. energy: -1.350 local terms energy: -157.922343 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -914.473852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.473852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.473852 (E_RNA) where: Base-Base interactions energy: -646.516 where: short stacking energy: -286.578 Base-Backbone interact. energy: -1.191 local terms energy: -266.766115 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -881.374082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.374082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.374082 (E_RNA) where: Base-Base interactions energy: -613.082 where: short stacking energy: -260.835 Base-Backbone interact. energy: -0.962 local terms energy: -267.330063 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -77.268 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -777.143168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.143168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.143168 (E_RNA) where: Base-Base interactions energy: -527.211 where: short stacking energy: -226.090 Base-Backbone interact. energy: -1.496 local terms energy: -248.436206 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -784.729799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.729799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.729799 (E_RNA) where: Base-Base interactions energy: -540.788 where: short stacking energy: -245.496 Base-Backbone interact. energy: -2.235 local terms energy: -241.707081 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -62.452 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -746.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.938225 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -205.163 Base-Backbone interact. energy: -1.934 local terms energy: -234.458731 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -60.123 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -706.678495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.678495 (E_RNA) where: Base-Base interactions energy: -470.106 where: short stacking energy: -212.667 Base-Backbone interact. energy: -0.963 local terms energy: -235.609154 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -589.033903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033903 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.874 local terms energy: -210.105656 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.161599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161599 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.434 local terms energy: -199.025731 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -333.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.836879 (E_RNA) where: Base-Base interactions energy: -157.751 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.542 local terms energy: -175.543867 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -266.471789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.471789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.471789 (E_RNA) where: Base-Base interactions energy: -118.023 where: short stacking energy: -71.533 Base-Backbone interact. energy: 4.287 local terms energy: -152.736142 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: 9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -893.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.628436 (E_RNA) where: Base-Base interactions energy: -618.080 where: short stacking energy: -282.690 Base-Backbone interact. energy: -2.125 local terms energy: -273.423433 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -75.086 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -892.007087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.007087 (E_RNA) where: Base-Base interactions energy: -620.245 where: short stacking energy: -264.952 Base-Backbone interact. energy: -0.436 local terms energy: -271.325793 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -763.553263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.553263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.553263 (E_RNA) where: Base-Base interactions energy: -508.640 where: short stacking energy: -221.067 Base-Backbone interact. energy: -0.286 local terms energy: -254.627453 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -789.827423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827423 (E_RNA) where: Base-Base interactions energy: -539.085 where: short stacking energy: -229.201 Base-Backbone interact. energy: -1.386 local terms energy: -249.356542 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -736.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.304885 (E_RNA) where: Base-Base interactions energy: -502.599 where: short stacking energy: -220.485 Base-Backbone interact. energy: -1.128 local terms energy: -232.577232 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -713.785497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.785497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.785497 (E_RNA) where: Base-Base interactions energy: -478.062 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.553 local terms energy: -235.170488 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -51.854 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: 274 Temperature: 1.200000 Total energy: -561.853755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.853755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853755 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -171.800 Base-Backbone interact. energy: 0.241 local terms energy: -190.773893 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -24.154 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -645.586532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.586532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.586532 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -191.092 Base-Backbone interact. energy: -2.125 local terms energy: -228.789738 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -323.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.608689 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -85.926 Base-Backbone interact. energy: -2.357 local terms energy: -151.070969 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -267.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.024648 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.365 local terms energy: -142.224422 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -1.835 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: 275 Temperature: 0.900000 Total energy: -879.175264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.175264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.175264 (E_RNA) where: Base-Base interactions energy: -600.587 where: short stacking energy: -281.944 Base-Backbone interact. energy: -1.085 local terms energy: -277.502846 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -904.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.733768 (E_RNA) where: Base-Base interactions energy: -613.116 where: short stacking energy: -264.962 Base-Backbone interact. energy: -1.410 local terms energy: -290.207977 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -787.670504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.670504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.670504 (E_RNA) where: Base-Base interactions energy: -531.438 where: short stacking energy: -250.328 Base-Backbone interact. energy: -2.015 local terms energy: -254.217357 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -67.137 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -759.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.772627 (E_RNA) where: Base-Base interactions energy: -510.020 where: short stacking energy: -227.221 Base-Backbone interact. energy: -0.226 local terms energy: -249.526132 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -758.082325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.082325 (E_RNA) where: Base-Base interactions energy: -527.755 where: short stacking energy: -211.917 Base-Backbone interact. energy: -0.004 local terms energy: -230.322958 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -32.208 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -744.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.211532 (E_RNA) where: Base-Base interactions energy: -509.541 where: short stacking energy: -227.207 Base-Backbone interact. energy: -0.554 local terms energy: -234.116777 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -65.328 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: 275 Temperature: 1.200000 Total energy: -564.788178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788178 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -178.798 Base-Backbone interact. energy: 2.073 local terms energy: -202.290740 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -657.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.963227 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -185.101 Base-Backbone interact. energy: -0.231 local terms energy: -214.698815 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -342.936829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.936829 (E_RNA) where: Base-Base interactions energy: -176.267 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.399 local terms energy: -166.270652 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -8.776 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -230.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.811449 (E_RNA) where: Base-Base interactions energy: -94.623 where: short stacking energy: -65.915 Base-Backbone interact. energy: 0.652 local terms energy: -136.840311 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -5.488 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: 276 Temperature: 0.900000 Total energy: -886.738572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.738572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.738572 (E_RNA) where: Base-Base interactions energy: -591.762 where: short stacking energy: -263.894 Base-Backbone interact. energy: -0.302 local terms energy: -294.673846 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -902.358732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.358732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.358732 (E_RNA) where: Base-Base interactions energy: -643.711 where: short stacking energy: -273.150 Base-Backbone interact. energy: 1.350 local terms energy: -259.998046 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -77.716 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -784.668303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.668303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.668303 (E_RNA) where: Base-Base interactions energy: -517.624 where: short stacking energy: -260.112 Base-Backbone interact. energy: -0.736 local terms energy: -266.307983 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -74.301 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -753.960049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.960049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.960049 (E_RNA) where: Base-Base interactions energy: -497.217 where: short stacking energy: -217.464 Base-Backbone interact. energy: -0.905 local terms energy: -255.837692 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -73.079 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -765.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.250408 (E_RNA) where: Base-Base interactions energy: -539.135 where: short stacking energy: -210.129 Base-Backbone interact. energy: -0.762 local terms energy: -225.353430 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -53.415 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -741.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506527 (E_RNA) where: Base-Base interactions energy: -493.623 where: short stacking energy: -209.757 Base-Backbone interact. energy: -0.337 local terms energy: -247.546840 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -61.891 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: 276 Temperature: 1.200000 Total energy: -675.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.931583 (E_RNA) where: Base-Base interactions energy: -447.770 where: short stacking energy: -205.495 Base-Backbone interact. energy: -2.278 local terms energy: -225.883824 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -520.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984653 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -145.118 Base-Backbone interact. energy: -1.741 local terms energy: -178.005539 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -347.505053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505053 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.113 local terms energy: -158.951716 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -13.838 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -233.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.858938 (E_RNA) where: Base-Base interactions energy: -116.830 where: short stacking energy: -73.537 Base-Backbone interact. energy: 0.651 local terms energy: -117.680730 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: 12.006 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -911.113850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.113850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.113850 (E_RNA) where: Base-Base interactions energy: -635.847 where: short stacking energy: -266.802 Base-Backbone interact. energy: -1.214 local terms energy: -274.052775 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -40.910 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -915.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.058042 (E_RNA) where: Base-Base interactions energy: -638.792 where: short stacking energy: -274.560 Base-Backbone interact. energy: -3.753 local terms energy: -272.513744 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -775.205547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.205547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.205547 (E_RNA) where: Base-Base interactions energy: -508.182 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.666 local terms energy: -266.357621 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -35.018 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -741.993780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.993780 (E_RNA) where: Base-Base interactions energy: -491.111 where: short stacking energy: -229.289 Base-Backbone interact. energy: -0.870 local terms energy: -250.012752 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -37.401 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -744.635482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.635482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.635482 (E_RNA) where: Base-Base interactions energy: -505.737 where: short stacking energy: -218.260 Base-Backbone interact. energy: -1.055 local terms energy: -237.843569 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -714.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.390346 (E_RNA) where: Base-Base interactions energy: -493.654 where: short stacking energy: -218.953 Base-Backbone interact. energy: -1.005 local terms energy: -219.731937 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -57.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -678.318309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.318309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.318309 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -201.298 Base-Backbone interact. energy: -2.092 local terms energy: -224.575630 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -533.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846678 (E_RNA) where: Base-Base interactions energy: -339.007 where: short stacking energy: -151.003 Base-Backbone interact. energy: 1.473 local terms energy: -196.312517 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -34.799 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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -302.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.937447 (E_RNA) where: Base-Base interactions energy: -149.707 where: short stacking energy: -92.881 Base-Backbone interact. energy: 1.797 local terms energy: -155.027559 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -245.645448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.645448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.645448 (E_RNA) where: Base-Base interactions energy: -114.248 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.277 local terms energy: -131.120059 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: 10.438 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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -914.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.777787 (E_RNA) where: Base-Base interactions energy: -637.286 where: short stacking energy: -282.255 Base-Backbone interact. energy: -1.131 local terms energy: -276.360982 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -86.710 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -877.958929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.958929 (E_RNA) where: Base-Base interactions energy: -586.636 where: short stacking energy: -266.496 Base-Backbone interact. energy: -1.093 local terms energy: -290.229814 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -78.090 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -813.508333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.508333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.508333 (E_RNA) where: Base-Base interactions energy: -557.714 where: short stacking energy: -255.056 Base-Backbone interact. energy: -0.580 local terms energy: -255.214683 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -747.247786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.247786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.247786 (E_RNA) where: Base-Base interactions energy: -499.446 where: short stacking energy: -217.409 Base-Backbone interact. energy: -0.450 local terms energy: -247.352188 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -35.416 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -722.291037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.291037 (E_RNA) where: Base-Base interactions energy: -472.176 where: short stacking energy: -205.875 Base-Backbone interact. energy: 0.661 local terms energy: -250.776271 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -767.932975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.932975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.932975 (E_RNA) where: Base-Base interactions energy: -534.447 where: short stacking energy: -244.173 Base-Backbone interact. energy: 0.672 local terms energy: -234.158200 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -645.863960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.863960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863960 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.471 local terms energy: -206.711786 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -43.012 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -557.846928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846928 (E_RNA) where: Base-Base interactions energy: -359.962 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.874 local terms energy: -197.011286 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -300.062191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.062191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.062191 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -91.270 Base-Backbone interact. energy: -1.014 local terms energy: -154.538861 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -225.302022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.302022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302022 (E_RNA) where: Base-Base interactions energy: -82.259 where: short stacking energy: -66.571 Base-Backbone interact. energy: 0.718 local terms energy: -143.760458 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -906.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.563966 (E_RNA) where: Base-Base interactions energy: -645.025 where: short stacking energy: -271.622 Base-Backbone interact. energy: -0.330 local terms energy: -261.209667 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -865.042748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.042748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.042748 (E_RNA) where: Base-Base interactions energy: -592.486 where: short stacking energy: -265.983 Base-Backbone interact. energy: -0.603 local terms energy: -271.954372 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -75.521 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -796.976957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.976957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.976957 (E_RNA) where: Base-Base interactions energy: -549.635 where: short stacking energy: -247.358 Base-Backbone interact. energy: -0.140 local terms energy: -247.201641 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -754.682852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.682852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.682852 (E_RNA) where: Base-Base interactions energy: -511.562 where: short stacking energy: -243.604 Base-Backbone interact. energy: 0.075 local terms energy: -243.195982 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -725.745649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.745649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.745649 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -218.939 Base-Backbone interact. energy: -0.547 local terms energy: -242.492834 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -52.967 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -755.018847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.018847 (E_RNA) where: Base-Base interactions energy: -506.619 where: short stacking energy: -214.966 Base-Backbone interact. energy: -1.171 local terms energy: -247.229154 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -58.388 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -697.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.151929 (E_RNA) where: Base-Base interactions energy: -492.096 where: short stacking energy: -203.449 Base-Backbone interact. energy: 0.279 local terms energy: -205.335004 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -53.504 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -545.181777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.181777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181777 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -169.338 Base-Backbone interact. energy: 1.055 local terms energy: -174.372125 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -339.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235289 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.863 local terms energy: -153.860336 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -219.475529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.475529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.475529 (E_RNA) where: Base-Base interactions energy: -79.998 where: short stacking energy: -79.081 Base-Backbone interact. energy: 0.979 local terms energy: -140.456233 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -889.143857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.143857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.143857 (E_RNA) where: Base-Base interactions energy: -614.486 where: short stacking energy: -274.341 Base-Backbone interact. energy: -1.704 local terms energy: -272.953997 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -870.566392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.566392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.566392 (E_RNA) where: Base-Base interactions energy: -594.824 where: short stacking energy: -258.038 Base-Backbone interact. energy: 0.251 local terms energy: -275.993217 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -76.383 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -854.316036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.316036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.316036 (E_RNA) where: Base-Base interactions energy: -584.548 where: short stacking energy: -236.125 Base-Backbone interact. energy: 1.536 local terms energy: -271.304817 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -742.160801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.160801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.160801 (E_RNA) where: Base-Base interactions energy: -487.562 where: short stacking energy: -227.855 Base-Backbone interact. energy: -2.722 local terms energy: -251.876189 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -704.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.878694 (E_RNA) where: Base-Base interactions energy: -480.589 where: short stacking energy: -220.702 Base-Backbone interact. energy: -1.005 local terms energy: -223.284547 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -55.629 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -708.633728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.633728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.633728 (E_RNA) where: Base-Base interactions energy: -483.616 where: short stacking energy: -212.885 Base-Backbone interact. energy: -1.545 local terms energy: -223.472217 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -674.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.624903 (E_RNA) where: Base-Base interactions energy: -452.414 where: short stacking energy: -194.492 Base-Backbone interact. energy: -0.607 local terms energy: -221.604360 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -554.224755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224755 (E_RNA) where: Base-Base interactions energy: -369.032 where: short stacking energy: -158.245 Base-Backbone interact. energy: -1.798 local terms energy: -183.394485 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -28.111 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -322.703999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.703999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703999 (E_RNA) where: Base-Base interactions energy: -169.754 where: short stacking energy: -94.468 Base-Backbone interact. energy: -1.559 local terms energy: -151.390927 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: 0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -231.297354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.297354 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -75.561 Base-Backbone interact. energy: -1.205 local terms energy: -151.079489 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -904.947609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.947609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.947609 (E_RNA) where: Base-Base interactions energy: -618.446 where: short stacking energy: -271.026 Base-Backbone interact. energy: -1.192 local terms energy: -285.309447 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -855.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.461728 (E_RNA) where: Base-Base interactions energy: -588.658 where: short stacking energy: -253.346 Base-Backbone interact. energy: -1.960 local terms energy: -264.844584 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -860.060882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.060882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.060882 (E_RNA) where: Base-Base interactions energy: -585.013 where: short stacking energy: -255.440 Base-Backbone interact. energy: -1.055 local terms energy: -273.993319 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -741.040598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.040598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.040598 (E_RNA) where: Base-Base interactions energy: -495.452 where: short stacking energy: -225.665 Base-Backbone interact. energy: -0.540 local terms energy: -245.047987 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -708.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.449346 (E_RNA) where: Base-Base interactions energy: -461.644 where: short stacking energy: -212.859 Base-Backbone interact. energy: -3.204 local terms energy: -243.600687 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -711.561377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.561377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.561377 (E_RNA) where: Base-Base interactions energy: -485.555 where: short stacking energy: -208.588 Base-Backbone interact. energy: -1.216 local terms energy: -224.789854 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -31.815 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -647.987398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.987398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.987398 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -189.615 Base-Backbone interact. energy: -1.881 local terms energy: -209.175747 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -24.505 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -534.632194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632194 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -150.719 Base-Backbone interact. energy: 0.318 local terms energy: -194.385972 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -343.214838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214838 (E_RNA) where: Base-Base interactions energy: -197.818 where: short stacking energy: -97.031 Base-Backbone interact. energy: -1.256 local terms energy: -144.140460 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -217.507836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.507836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.507836 (E_RNA) where: Base-Base interactions energy: -68.851 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.347 local terms energy: -148.310483 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: 5.485 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -914.004636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.004636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.004636 (E_RNA) where: Base-Base interactions energy: -632.358 where: short stacking energy: -276.304 Base-Backbone interact. energy: -0.977 local terms energy: -280.670117 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -88.296 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -869.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.474474 (E_RNA) where: Base-Base interactions energy: -585.251 where: short stacking energy: -259.524 Base-Backbone interact. energy: -1.105 local terms energy: -283.118175 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -858.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.506153 (E_RNA) where: Base-Base interactions energy: -586.594 where: short stacking energy: -255.577 Base-Backbone interact. energy: 0.353 local terms energy: -272.265340 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -37.430 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -794.101433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.101433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.101433 (E_RNA) where: Base-Base interactions energy: -539.190 where: short stacking energy: -248.857 Base-Backbone interact. energy: -1.292 local terms energy: -253.619289 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -715.665479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.665479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.665479 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -220.359 Base-Backbone interact. energy: -0.414 local terms energy: -242.427475 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -708.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.684805 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.897 local terms energy: -235.518910 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -53.508 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -620.483152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.483152 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -175.162 Base-Backbone interact. energy: 1.392 local terms energy: -209.297148 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -29.436 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -500.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.664796 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -152.455 Base-Backbone interact. energy: -2.049 local terms energy: -168.191241 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -352.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.387325 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -100.843 Base-Backbone interact. energy: -1.924 local terms energy: -179.001091 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -245.555926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.555926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.555926 (E_RNA) where: Base-Base interactions energy: -97.234 where: short stacking energy: -76.067 Base-Backbone interact. energy: 1.294 local terms energy: -149.616439 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -1.727 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -899.681001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.681001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.681001 (E_RNA) where: Base-Base interactions energy: -609.616 where: short stacking energy: -264.918 Base-Backbone interact. energy: -0.884 local terms energy: -289.180898 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -860.577688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.577688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.577688 (E_RNA) where: Base-Base interactions energy: -570.705 where: short stacking energy: -265.300 Base-Backbone interact. energy: 0.874 local terms energy: -290.747090 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -89.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -866.199624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.199624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.199624 (E_RNA) where: Base-Base interactions energy: -604.710 where: short stacking energy: -280.087 Base-Backbone interact. energy: -0.158 local terms energy: -261.331955 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -83.243 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: 283 Temperature: 1.050000 Total energy: -769.427771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.427771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.427771 (E_RNA) where: Base-Base interactions energy: -512.595 where: short stacking energy: -230.347 Base-Backbone interact. energy: -0.602 local terms energy: -256.230581 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -59.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -699.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.387871 (E_RNA) where: Base-Base interactions energy: -466.073 where: short stacking energy: -200.694 Base-Backbone interact. energy: -0.664 local terms energy: -232.650421 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -702.883456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.883456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.883456 (E_RNA) where: Base-Base interactions energy: -485.167 where: short stacking energy: -232.402 Base-Backbone interact. energy: 5.287 local terms energy: -223.002997 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -656.665361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.665361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.665361 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -204.551 Base-Backbone interact. energy: -2.256 local terms energy: -201.951536 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -511.406142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.406142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406142 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -160.466 Base-Backbone interact. energy: 0.869 local terms energy: -180.852757 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -21.209 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -321.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.586968 (E_RNA) where: Base-Base interactions energy: -169.113 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.413 local terms energy: -152.060770 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -19.408 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: 283 Temperature: 1.350000 Total energy: -238.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660198 (E_RNA) where: Base-Base interactions energy: -91.844 where: short stacking energy: -71.436 Base-Backbone interact. energy: -1.132 local terms energy: -145.683889 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -901.940625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.940625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.940625 (E_RNA) where: Base-Base interactions energy: -636.222 where: short stacking energy: -273.352 Base-Backbone interact. energy: -1.691 local terms energy: -264.028062 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -72.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -862.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.503440 (E_RNA) where: Base-Base interactions energy: -597.927 where: short stacking energy: -247.679 Base-Backbone interact. energy: -2.964 local terms energy: -261.612903 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -874.765615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.765615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.765615 (E_RNA) where: Base-Base interactions energy: -612.965 where: short stacking energy: -257.179 Base-Backbone interact. energy: -2.208 local terms energy: -259.592080 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -70.942 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -784.660862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.660862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.660862 (E_RNA) where: Base-Base interactions energy: -539.460 where: short stacking energy: -251.483 Base-Backbone interact. energy: -0.895 local terms energy: -244.305803 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -736.064796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.064796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.064796 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -224.767 Base-Backbone interact. energy: -2.307 local terms energy: -226.917052 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.888 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -681.529964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.529964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.529964 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -193.731 Base-Backbone interact. energy: -0.363 local terms energy: -230.837512 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -52.373 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -647.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.012798 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -199.951 Base-Backbone interact. energy: -0.354 local terms energy: -200.460037 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -552.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215579 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.422 local terms energy: -200.882545 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -308.354065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.354065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.354065 (E_RNA) where: Base-Base interactions energy: -146.950 where: short stacking energy: -100.307 Base-Backbone interact. energy: 0.456 local terms energy: -161.860196 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -244.576490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.576490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.576490 (E_RNA) where: Base-Base interactions energy: -108.831 where: short stacking energy: -77.011 Base-Backbone interact. energy: 1.076 local terms energy: -136.821505 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -913.594045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.594045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.594045 (E_RNA) where: Base-Base interactions energy: -641.548 where: short stacking energy: -282.664 Base-Backbone interact. energy: -0.819 local terms energy: -271.227356 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -893.686260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.686260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.686260 (E_RNA) where: Base-Base interactions energy: -620.381 where: short stacking energy: -275.065 Base-Backbone interact. energy: -1.618 local terms energy: -271.687371 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -77.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -835.103161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.103161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.103161 (E_RNA) where: Base-Base interactions energy: -583.784 where: short stacking energy: -245.620 Base-Backbone interact. energy: -0.197 local terms energy: -251.122153 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -770.797354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.797354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.797354 (E_RNA) where: Base-Base interactions energy: -529.804 where: short stacking energy: -240.456 Base-Backbone interact. energy: -0.313 local terms energy: -240.681135 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -34.007 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -736.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.003370 (E_RNA) where: Base-Base interactions energy: -496.919 where: short stacking energy: -221.368 Base-Backbone interact. energy: -0.291 local terms energy: -238.794198 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -675.297012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.297012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297012 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -202.039 Base-Backbone interact. energy: -0.627 local terms energy: -234.807845 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -49.856 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -657.171512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.171512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171512 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -205.523 Base-Backbone interact. energy: -3.402 local terms energy: -206.558980 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -43.363 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -512.012274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012274 (E_RNA) where: Base-Base interactions energy: -331.313 where: short stacking energy: -150.773 Base-Backbone interact. energy: 2.833 local terms energy: -183.532380 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -328.466297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.466297 (E_RNA) where: Base-Base interactions energy: -175.394 where: short stacking energy: -111.346 Base-Backbone interact. energy: 1.163 local terms energy: -154.235451 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -231.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973760 (E_RNA) where: Base-Base interactions energy: -95.458 where: short stacking energy: -77.400 Base-Backbone interact. energy: -1.092 local terms energy: -135.424479 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -914.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.145596 (E_RNA) where: Base-Base interactions energy: -630.396 where: short stacking energy: -264.510 Base-Backbone interact. energy: -1.523 local terms energy: -282.225951 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -49.416 tors. eta vs tors. theta energy: -73.853 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: 286 Temperature: 0.950000 Total energy: -900.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.745220 (E_RNA) where: Base-Base interactions energy: -621.942 where: short stacking energy: -266.615 Base-Backbone interact. energy: -0.687 local terms energy: -278.116069 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -825.063149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.063149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.063149 (E_RNA) where: Base-Base interactions energy: -571.846 where: short stacking energy: -263.671 Base-Backbone interact. energy: -0.786 local terms energy: -252.431575 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -69.113 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -791.041350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.041350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.041350 (E_RNA) where: Base-Base interactions energy: -540.999 where: short stacking energy: -227.290 Base-Backbone interact. energy: -1.037 local terms energy: -249.005584 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -67.412 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -734.737345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.737345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.737345 (E_RNA) where: Base-Base interactions energy: -494.780 where: short stacking energy: -222.344 Base-Backbone interact. energy: -0.260 local terms energy: -239.697856 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -644.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735528 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.935 local terms energy: -221.338288 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.364579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364579 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -175.864 Base-Backbone interact. energy: 0.272 local terms energy: -189.460461 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -635.938480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.938480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938480 (E_RNA) where: Base-Base interactions energy: -451.867 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.781 local terms energy: -183.290793 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -39.788 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: 286 Temperature: 1.300000 Total energy: -249.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.922783 (E_RNA) where: Base-Base interactions energy: -88.597 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.682 local terms energy: -160.644019 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: 2.871 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: 286 Temperature: 1.350000 Total energy: -291.220896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.220896 (E_RNA) where: Base-Base interactions energy: -144.382 where: short stacking energy: -92.246 Base-Backbone interact. energy: -1.091 local terms energy: -145.747470 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -2.231 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: 287 Temperature: 0.900000 Total energy: -900.713411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.713411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.713411 (E_RNA) where: Base-Base interactions energy: -640.589 where: short stacking energy: -262.279 Base-Backbone interact. energy: 3.283 local terms energy: -263.407916 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -80.855 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -906.226417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.226417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.226417 (E_RNA) where: Base-Base interactions energy: -638.658 where: short stacking energy: -279.908 Base-Backbone interact. energy: -0.556 local terms energy: -267.013062 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -832.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.320300 (E_RNA) where: Base-Base interactions energy: -568.564 where: short stacking energy: -243.025 Base-Backbone interact. energy: -2.959 local terms energy: -260.796966 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -765.990084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.990084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.990084 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -245.824 Base-Backbone interact. energy: 2.819 local terms energy: -247.840430 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -733.783194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.783194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.783194 (E_RNA) where: Base-Base interactions energy: -496.371 where: short stacking energy: -211.644 Base-Backbone interact. energy: 0.173 local terms energy: -237.585249 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -632.022175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.022175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.022175 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.049 local terms energy: -225.277255 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -46.369 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: 287 Temperature: 1.200000 Total energy: -551.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285544 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -165.865 Base-Backbone interact. energy: 0.559 local terms energy: -197.921800 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -36.310 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -601.870201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870201 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.156 local terms energy: -211.097747 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -259.063473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.063473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.063473 (E_RNA) where: Base-Base interactions energy: -117.235 where: short stacking energy: -86.884 Base-Backbone interact. energy: 2.013 local terms energy: -143.841722 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.358 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -333.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.510655 (E_RNA) where: Base-Base interactions energy: -160.188 where: short stacking energy: -87.220 Base-Backbone interact. energy: 0.340 local terms energy: -173.662681 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -28.223 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -922.352432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.352432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.352432 (E_RNA) where: Base-Base interactions energy: -639.969 where: short stacking energy: -266.769 Base-Backbone interact. energy: -2.665 local terms energy: -279.719015 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -80.956 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -877.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.708397 (E_RNA) where: Base-Base interactions energy: -611.380 where: short stacking energy: -243.133 Base-Backbone interact. energy: -1.277 local terms energy: -265.052038 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -70.291 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -820.069891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.069891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.069891 (E_RNA) where: Base-Base interactions energy: -561.969 where: short stacking energy: -247.967 Base-Backbone interact. energy: -2.117 local terms energy: -255.983855 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -753.287925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.287925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.287925 (E_RNA) where: Base-Base interactions energy: -503.484 where: short stacking energy: -231.373 Base-Backbone interact. energy: -1.587 local terms energy: -248.216968 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -739.001070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.001070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.001070 (E_RNA) where: Base-Base interactions energy: -496.473 where: short stacking energy: -212.556 Base-Backbone interact. energy: -2.109 local terms energy: -240.419129 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -658.980373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.980373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.980373 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -188.937 Base-Backbone interact. energy: -2.038 local terms energy: -217.942024 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -42.205 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -601.056371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056371 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.430 local terms energy: -229.540964 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -583.498648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498648 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.634 local terms energy: -204.380635 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.402 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -300.160813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.160813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160813 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.481 local terms energy: -152.973225 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -274.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.992891 (E_RNA) where: Base-Base interactions energy: -118.861 where: short stacking energy: -76.365 Base-Backbone interact. energy: 0.734 local terms energy: -156.866374 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -934.661449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.661449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.661449 (E_RNA) where: Base-Base interactions energy: -645.425 where: short stacking energy: -275.339 Base-Backbone interact. energy: -1.426 local terms energy: -287.811058 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -861.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.707895 (E_RNA) where: Base-Base interactions energy: -588.631 where: short stacking energy: -257.434 Base-Backbone interact. energy: -0.915 local terms energy: -272.162191 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -849.434885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.434885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.434885 (E_RNA) where: Base-Base interactions energy: -582.562 where: short stacking energy: -251.397 Base-Backbone interact. energy: -0.434 local terms energy: -266.438524 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -73.410 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: 289 Temperature: 1.050000 Total energy: -755.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.623035 (E_RNA) where: Base-Base interactions energy: -512.320 where: short stacking energy: -215.498 Base-Backbone interact. energy: -1.098 local terms energy: -242.205114 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -31.844 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -699.503322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.503322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.503322 (E_RNA) where: Base-Base interactions energy: -478.956 where: short stacking energy: -194.754 Base-Backbone interact. energy: -1.554 local terms energy: -218.992897 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -54.315 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -640.567627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.567627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.567627 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -206.263 Base-Backbone interact. energy: -1.253 local terms energy: -221.942050 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -50.932 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -658.851286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.851286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.851286 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -186.962 Base-Backbone interact. energy: -1.476 local terms energy: -224.842499 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -543.712349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712349 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.827 local terms energy: -200.713646 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -255.936553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.936553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.936553 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.738 local terms energy: -144.273801 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -277.646540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646540 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -85.827 Base-Backbone interact. energy: -1.025 local terms energy: -113.352321 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -925.077150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.077150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.077150 (E_RNA) where: Base-Base interactions energy: -645.534 where: short stacking energy: -282.750 Base-Backbone interact. energy: -1.229 local terms energy: -278.313885 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -845.236069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.236069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.236069 (E_RNA) where: Base-Base interactions energy: -590.404 where: short stacking energy: -259.905 Base-Backbone interact. energy: -1.387 local terms energy: -253.444629 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -839.781091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.781091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.781091 (E_RNA) where: Base-Base interactions energy: -578.372 where: short stacking energy: -244.654 Base-Backbone interact. energy: -1.865 local terms energy: -259.543514 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -779.973240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.973240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.973240 (E_RNA) where: Base-Base interactions energy: -533.065 where: short stacking energy: -232.275 Base-Backbone interact. energy: -0.918 local terms energy: -245.989423 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -37.638 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: 290 Temperature: 1.100000 Total energy: -710.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.545307 (E_RNA) where: Base-Base interactions energy: -482.848 where: short stacking energy: -215.903 Base-Backbone interact. energy: 0.655 local terms energy: -228.352221 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -645.457419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.457419 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -196.592 Base-Backbone interact. energy: -1.060 local terms energy: -223.284118 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -56.768 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.626669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626669 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -176.639 Base-Backbone interact. energy: -1.225 local terms energy: -194.544074 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -31.635 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -636.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.483515 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -192.199 Base-Backbone interact. energy: 2.754 local terms energy: -199.844940 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -272.320773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.320773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.320773 (E_RNA) where: Base-Base interactions energy: -117.540 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.384 local terms energy: -154.396808 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -11.846 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -242.347854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.347854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347854 (E_RNA) where: Base-Base interactions energy: -108.848 where: short stacking energy: -84.336 Base-Backbone interact. energy: -1.609 local terms energy: -131.890817 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -911.077825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.077825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.077825 (E_RNA) where: Base-Base interactions energy: -623.302 where: short stacking energy: -262.102 Base-Backbone interact. energy: -1.821 local terms energy: -285.955173 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -82.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -865.806074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.806074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.806074 (E_RNA) where: Base-Base interactions energy: -589.513 where: short stacking energy: -244.936 Base-Backbone interact. energy: -1.135 local terms energy: -275.157637 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -73.407 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -828.908835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.908835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.908835 (E_RNA) where: Base-Base interactions energy: -585.802 where: short stacking energy: -244.473 Base-Backbone interact. energy: -1.316 local terms energy: -241.790673 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -788.238279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.238279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.238279 (E_RNA) where: Base-Base interactions energy: -535.192 where: short stacking energy: -237.211 Base-Backbone interact. energy: -0.721 local terms energy: -252.325130 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -65.652 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -707.889642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.889642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.889642 (E_RNA) where: Base-Base interactions energy: -455.231 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.687 local terms energy: -251.972002 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -668.923010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.923010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.923010 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -176.281 Base-Backbone interact. energy: -1.213 local terms energy: -220.582479 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -575.063392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063392 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -169.890 Base-Backbone interact. energy: 2.481 local terms energy: -206.408588 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -555.050026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050026 (E_RNA) where: Base-Base interactions energy: -361.783 where: short stacking energy: -151.814 Base-Backbone interact. energy: 1.358 local terms energy: -194.624158 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.692 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -285.190870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.190870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.190870 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -77.146 Base-Backbone interact. energy: -1.439 local terms energy: -135.980726 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: 10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -210.523608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.523608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.523608 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -72.377 Base-Backbone interact. energy: 1.607 local terms energy: -113.199059 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: 6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -912.964840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.964840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.964840 (E_RNA) where: Base-Base interactions energy: -625.518 where: short stacking energy: -269.390 Base-Backbone interact. energy: -1.298 local terms energy: -286.148644 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -82.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -842.537377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.537377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.537377 (E_RNA) where: Base-Base interactions energy: -576.190 where: short stacking energy: -259.810 Base-Backbone interact. energy: -1.875 local terms energy: -264.471955 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -823.133654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.133654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.133654 (E_RNA) where: Base-Base interactions energy: -571.933 where: short stacking energy: -254.749 Base-Backbone interact. energy: -1.157 local terms energy: -250.043902 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -771.876480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.876480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.876480 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -237.340 Base-Backbone interact. energy: -0.190 local terms energy: -257.118906 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -738.104547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.104547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.104547 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -212.774 Base-Backbone interact. energy: -0.395 local terms energy: -239.906848 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -58.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -671.294634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.294634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294634 (E_RNA) where: Base-Base interactions energy: -452.944 where: short stacking energy: -201.265 Base-Backbone interact. energy: -1.149 local terms energy: -217.202492 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -557.561418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561418 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.405 local terms energy: -216.024799 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -33.865 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: 292 Temperature: 1.250000 Total energy: -525.889750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889750 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.872 local terms energy: -206.294091 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -292.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.354808 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -77.931 Base-Backbone interact. energy: -1.269 local terms energy: -144.976568 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: 3.647 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -229.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.059271 (E_RNA) where: Base-Base interactions energy: -78.437 where: short stacking energy: -53.152 Base-Backbone interact. energy: 0.860 local terms energy: -151.482556 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -900.753449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.753449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.753449 (E_RNA) where: Base-Base interactions energy: -641.220 where: short stacking energy: -287.333 Base-Backbone interact. energy: -1.634 local terms energy: -257.900169 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -861.287377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.287377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.287377 (E_RNA) where: Base-Base interactions energy: -595.603 where: short stacking energy: -255.848 Base-Backbone interact. energy: -1.597 local terms energy: -264.087542 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -821.595745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.595745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.595745 (E_RNA) where: Base-Base interactions energy: -557.054 where: short stacking energy: -235.540 Base-Backbone interact. energy: -1.092 local terms energy: -263.450387 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -63.891 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -779.537719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.537719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.537719 (E_RNA) where: Base-Base interactions energy: -537.890 where: short stacking energy: -228.867 Base-Backbone interact. energy: -1.054 local terms energy: -240.593765 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -735.228670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.228670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.228670 (E_RNA) where: Base-Base interactions energy: -491.954 where: short stacking energy: -221.209 Base-Backbone interact. energy: 1.979 local terms energy: -245.252902 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -704.245708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.245708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.245708 (E_RNA) where: Base-Base interactions energy: -459.037 where: short stacking energy: -219.789 Base-Backbone interact. energy: -0.078 local terms energy: -245.130512 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -531.917745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917745 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -164.972 Base-Backbone interact. energy: 1.551 local terms energy: -193.712472 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -512.473713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473713 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -145.956 Base-Backbone interact. energy: 0.624 local terms energy: -186.344566 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -34.955 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -247.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621138 (E_RNA) where: Base-Base interactions energy: -99.875 where: short stacking energy: -93.201 Base-Backbone interact. energy: 0.302 local terms energy: -148.048250 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -215.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.531348 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.574 local terms energy: -143.661654 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -915.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.330414 (E_RNA) where: Base-Base interactions energy: -633.561 where: short stacking energy: -280.387 Base-Backbone interact. energy: -1.289 local terms energy: -280.481108 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -85.579 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -871.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.057131 (E_RNA) where: Base-Base interactions energy: -594.356 where: short stacking energy: -259.761 Base-Backbone interact. energy: -0.994 local terms energy: -275.707138 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -73.499 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -836.364985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.364985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.364985 (E_RNA) where: Base-Base interactions energy: -562.293 where: short stacking energy: -245.725 Base-Backbone interact. energy: -1.185 local terms energy: -272.886974 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -780.741795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.741795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.741795 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -232.185 Base-Backbone interact. energy: -0.400 local terms energy: -254.172271 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -713.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.112573 (E_RNA) where: Base-Base interactions energy: -465.456 where: short stacking energy: -208.920 Base-Backbone interact. energy: 1.125 local terms energy: -248.781490 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -61.237 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -721.715582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.715582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.715582 (E_RNA) where: Base-Base interactions energy: -481.402 where: short stacking energy: -208.099 Base-Backbone interact. energy: -0.345 local terms energy: -239.968430 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -551.429200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429200 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -175.681 Base-Backbone interact. energy: 0.519 local terms energy: -199.280537 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -542.678281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678281 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -154.611 Base-Backbone interact. energy: -1.368 local terms energy: -201.036809 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -28.851 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -235.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.201872 (E_RNA) where: Base-Base interactions energy: -86.682 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.197 local terms energy: -148.322426 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: 11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -222.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722530 (E_RNA) where: Base-Base interactions energy: -77.400 where: short stacking energy: -66.902 Base-Backbone interact. energy: -1.354 local terms energy: -143.968415 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -914.985012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.985012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.985012 (E_RNA) where: Base-Base interactions energy: -626.666 where: short stacking energy: -286.055 Base-Backbone interact. energy: -2.483 local terms energy: -285.835887 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -83.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -854.348082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.348082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.348082 (E_RNA) where: Base-Base interactions energy: -589.024 where: short stacking energy: -261.187 Base-Backbone interact. energy: -0.443 local terms energy: -264.880495 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -834.010518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.010518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.010518 (E_RNA) where: Base-Base interactions energy: -570.718 where: short stacking energy: -255.336 Base-Backbone interact. energy: -1.038 local terms energy: -262.253950 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -76.108 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -807.729816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.729816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.729816 (E_RNA) where: Base-Base interactions energy: -554.650 where: short stacking energy: -233.460 Base-Backbone interact. energy: 0.388 local terms energy: -253.467140 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -43.556 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -705.001793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.001793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001793 (E_RNA) where: Base-Base interactions energy: -469.152 where: short stacking energy: -203.820 Base-Backbone interact. energy: 1.380 local terms energy: -237.229983 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -717.119547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.119547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.119547 (E_RNA) where: Base-Base interactions energy: -489.712 where: short stacking energy: -216.142 Base-Backbone interact. energy: -0.791 local terms energy: -226.615742 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -57.084 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -548.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305743 (E_RNA) where: Base-Base interactions energy: -336.155 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.215 local terms energy: -211.936056 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -38.047 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: 295 Temperature: 1.250000 Total energy: -553.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176936 (E_RNA) where: Base-Base interactions energy: -369.864 where: short stacking energy: -161.296 Base-Backbone interact. energy: -1.016 local terms energy: -182.296882 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -267.445347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.445347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.445347 (E_RNA) where: Base-Base interactions energy: -106.303 where: short stacking energy: -76.470 Base-Backbone interact. energy: 1.775 local terms energy: -162.918204 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -220.572190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.572190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.572190 (E_RNA) where: Base-Base interactions energy: -75.491 where: short stacking energy: -61.246 Base-Backbone interact. energy: 0.334 local terms energy: -145.415326 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 7.754 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -931.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.112340 (E_RNA) where: Base-Base interactions energy: -642.044 where: short stacking energy: -284.676 Base-Backbone interact. energy: -0.735 local terms energy: -288.333423 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -84.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -880.317193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.317193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.317193 (E_RNA) where: Base-Base interactions energy: -605.817 where: short stacking energy: -271.923 Base-Backbone interact. energy: -1.210 local terms energy: -273.290607 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -81.642 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -833.488058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.488058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.488058 (E_RNA) where: Base-Base interactions energy: -565.354 where: short stacking energy: -260.162 Base-Backbone interact. energy: -1.296 local terms energy: -266.838506 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -798.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.822032 (E_RNA) where: Base-Base interactions energy: -533.376 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.850 local terms energy: -264.595727 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -38.128 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -729.864957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.864957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.864957 (E_RNA) where: Base-Base interactions energy: -490.433 where: short stacking energy: -219.725 Base-Backbone interact. energy: -1.471 local terms energy: -237.961231 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -670.558392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.558392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.558392 (E_RNA) where: Base-Base interactions energy: -448.908 where: short stacking energy: -181.688 Base-Backbone interact. energy: 0.123 local terms energy: -221.772696 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -41.608 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: 296 Temperature: 1.200000 Total energy: -533.469540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469540 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -179.991 Base-Backbone interact. energy: -0.559 local terms energy: -180.980058 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -522.550817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.550817 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -141.344 Base-Backbone interact. energy: -1.714 local terms energy: -188.778052 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -264.983491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.983491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.983491 (E_RNA) where: Base-Base interactions energy: -119.496 where: short stacking energy: -73.352 Base-Backbone interact. energy: 0.658 local terms energy: -146.145111 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -0.017 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: 296 Temperature: 1.350000 Total energy: -231.718878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.718878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.718878 (E_RNA) where: Base-Base interactions energy: -82.963 where: short stacking energy: -63.803 Base-Backbone interact. energy: -1.120 local terms energy: -147.635791 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: 8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -916.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.096830 (E_RNA) where: Base-Base interactions energy: -624.937 where: short stacking energy: -264.909 Base-Backbone interact. energy: -1.558 local terms energy: -289.601156 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -84.657 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: 297 Temperature: 0.950000 Total energy: -842.528335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.528335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.528335 (E_RNA) where: Base-Base interactions energy: -574.196 where: short stacking energy: -253.107 Base-Backbone interact. energy: -1.490 local terms energy: -266.842578 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -855.299975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.299975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.299975 (E_RNA) where: Base-Base interactions energy: -584.182 where: short stacking energy: -259.091 Base-Backbone interact. energy: -2.264 local terms energy: -268.854216 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -78.866 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -818.654622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.654622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.654622 (E_RNA) where: Base-Base interactions energy: -564.213 where: short stacking energy: -254.549 Base-Backbone interact. energy: -2.260 local terms energy: -252.181810 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -704.504222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.504222 (E_RNA) where: Base-Base interactions energy: -466.090 where: short stacking energy: -195.826 Base-Backbone interact. energy: -1.654 local terms energy: -236.760346 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -683.299673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.299673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.299673 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -209.675 Base-Backbone interact. energy: -1.137 local terms energy: -235.975224 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -533.942318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942318 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -159.561 Base-Backbone interact. energy: 0.535 local terms energy: -197.485636 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -34.886 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: 297 Temperature: 1.250000 Total energy: -564.719823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719823 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.639 local terms energy: -183.183319 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -269.053674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.053674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.053674 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -75.725 Base-Backbone interact. energy: 5.914 local terms energy: -149.404355 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: 7.208 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -227.000242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.000242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.000242 (E_RNA) where: Base-Base interactions energy: -86.565 where: short stacking energy: -68.305 Base-Backbone interact. energy: 1.646 local terms energy: -142.081177 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -924.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.201708 (E_RNA) where: Base-Base interactions energy: -627.119 where: short stacking energy: -272.107 Base-Backbone interact. energy: -1.591 local terms energy: -295.492277 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -82.579 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -838.152192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.152192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.152192 (E_RNA) where: Base-Base interactions energy: -566.308 where: short stacking energy: -248.001 Base-Backbone interact. energy: -0.245 local terms energy: -271.599331 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -76.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -866.084984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.084984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.084984 (E_RNA) where: Base-Base interactions energy: -603.422 where: short stacking energy: -276.515 Base-Backbone interact. energy: 0.251 local terms energy: -262.914472 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -813.476073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.476073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.476073 (E_RNA) where: Base-Base interactions energy: -552.968 where: short stacking energy: -247.477 Base-Backbone interact. energy: -1.557 local terms energy: -258.950596 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -721.365787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.365787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.365787 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -217.228 Base-Backbone interact. energy: 0.968 local terms energy: -231.610245 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -635.570490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.570490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.570490 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -189.447 Base-Backbone interact. energy: -0.768 local terms energy: -217.492187 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -549.498610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.498610 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.791 local terms energy: -193.342995 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -513.116961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.116961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116961 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.725 local terms energy: -195.861724 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -257.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605631 (E_RNA) where: Base-Base interactions energy: -101.972 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.025 local terms energy: -155.608742 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -242.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.423749 (E_RNA) where: Base-Base interactions energy: -88.603 where: short stacking energy: -60.946 Base-Backbone interact. energy: -1.220 local terms energy: -152.600957 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: 6.339 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -905.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.381374 (E_RNA) where: Base-Base interactions energy: -622.588 where: short stacking energy: -266.526 Base-Backbone interact. energy: -0.983 local terms energy: -281.809761 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -74.530 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -872.319810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.319810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.319810 (E_RNA) where: Base-Base interactions energy: -611.027 where: short stacking energy: -257.749 Base-Backbone interact. energy: -0.863 local terms energy: -260.429309 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -833.854561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.854561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.854561 (E_RNA) where: Base-Base interactions energy: -573.197 where: short stacking energy: -247.581 Base-Backbone interact. energy: -2.066 local terms energy: -258.592060 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -798.615041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.615041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.615041 (E_RNA) where: Base-Base interactions energy: -554.309 where: short stacking energy: -242.629 Base-Backbone interact. energy: -1.132 local terms energy: -243.173467 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -717.605591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.605591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.605591 (E_RNA) where: Base-Base interactions energy: -509.700 where: short stacking energy: -217.669 Base-Backbone interact. energy: -2.050 local terms energy: -205.855716 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -646.256526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.256526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.256526 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -206.567 Base-Backbone interact. energy: -0.918 local terms energy: -216.708207 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -560.264181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.264181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264181 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -150.437 Base-Backbone interact. energy: -1.254 local terms energy: -188.876339 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -29.232 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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -437.628038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.628038 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -132.038 Base-Backbone interact. energy: -2.191 local terms energy: -179.612418 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -255.051655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.051655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.051655 (E_RNA) where: Base-Base interactions energy: -114.595 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.829 local terms energy: -139.627810 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -221.455650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.455650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.455650 (E_RNA) where: Base-Base interactions energy: -80.095 where: short stacking energy: -73.717 Base-Backbone interact. energy: 2.304 local terms energy: -143.664914 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -904.501715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.501715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.501715 (E_RNA) where: Base-Base interactions energy: -634.737 where: short stacking energy: -274.889 Base-Backbone interact. energy: -0.357 local terms energy: -269.407908 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -886.827634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.827634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.827634 (E_RNA) where: Base-Base interactions energy: -618.921 where: short stacking energy: -255.473 Base-Backbone interact. energy: -1.537 local terms energy: -266.369090 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -831.186813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.186813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.186813 (E_RNA) where: Base-Base interactions energy: -582.168 where: short stacking energy: -259.463 Base-Backbone interact. energy: -2.995 local terms energy: -246.024070 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -67.399 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -777.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.164734 (E_RNA) where: Base-Base interactions energy: -526.831 where: short stacking energy: -221.808 Base-Backbone interact. energy: -2.019 local terms energy: -248.314048 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -752.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.830158 (E_RNA) where: Base-Base interactions energy: -515.507 where: short stacking energy: -209.227 Base-Backbone interact. energy: -1.603 local terms energy: -235.720088 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -655.402964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.402964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.402964 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -195.329 Base-Backbone interact. energy: -1.774 local terms energy: -230.598790 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -555.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186794 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.513 local terms energy: -180.211098 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -32.681 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: 300 Temperature: 1.250000 Total energy: -453.408846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.408846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408846 (E_RNA) where: Base-Base interactions energy: -272.213 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.187 local terms energy: -181.008148 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -258.370010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.370010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.370010 (E_RNA) where: Base-Base interactions energy: -98.093 where: short stacking energy: -86.016 Base-Backbone interact. energy: 0.523 local terms energy: -160.799452 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -0.944 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -239.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.202583 (E_RNA) where: Base-Base interactions energy: -113.395 where: short stacking energy: -80.600 Base-Backbone interact. energy: 1.598 local terms energy: -127.405618 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -911.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.783589 (E_RNA) where: Base-Base interactions energy: -624.860 where: short stacking energy: -287.953 Base-Backbone interact. energy: -1.075 local terms energy: -285.847982 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -852.765619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.765619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.765619 (E_RNA) where: Base-Base interactions energy: -579.291 where: short stacking energy: -255.972 Base-Backbone interact. energy: 0.683 local terms energy: -274.158087 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -868.926456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.926456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.926456 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -252.688 Base-Backbone interact. energy: -0.730 local terms energy: -274.651696 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -779.291880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.291880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.291880 (E_RNA) where: Base-Base interactions energy: -534.806 where: short stacking energy: -229.158 Base-Backbone interact. energy: -1.422 local terms energy: -243.063988 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -58.558 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: 301 Temperature: 1.100000 Total energy: -753.453178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.453178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.453178 (E_RNA) where: Base-Base interactions energy: -521.463 where: short stacking energy: -207.494 Base-Backbone interact. energy: -1.523 local terms energy: -230.467310 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -666.397062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.397062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.397062 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -176.044 Base-Backbone interact. energy: -1.428 local terms energy: -225.007280 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -561.594029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594029 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.321 local terms energy: -190.128026 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -480.096111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.096111 (E_RNA) where: Base-Base interactions energy: -299.263 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.590 local terms energy: -181.423464 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -236.922292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922292 (E_RNA) where: Base-Base interactions energy: -80.254 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.645 local terms energy: -156.023657 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -219.023263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.023263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.023263 (E_RNA) where: Base-Base interactions energy: -85.834 where: short stacking energy: -76.928 Base-Backbone interact. energy: -1.279 local terms energy: -131.910583 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -917.840443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.840443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.840443 (E_RNA) where: Base-Base interactions energy: -636.314 where: short stacking energy: -266.934 Base-Backbone interact. energy: 0.028 local terms energy: -281.553958 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -39.885 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -846.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.547954 (E_RNA) where: Base-Base interactions energy: -574.767 where: short stacking energy: -253.765 Base-Backbone interact. energy: 0.074 local terms energy: -271.854646 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -37.104 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -830.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.499204 (E_RNA) where: Base-Base interactions energy: -590.575 where: short stacking energy: -266.474 Base-Backbone interact. energy: -1.795 local terms energy: -238.128787 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -779.792270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.792270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.792270 (E_RNA) where: Base-Base interactions energy: -551.021 where: short stacking energy: -235.472 Base-Backbone interact. energy: -1.403 local terms energy: -227.368108 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -32.918 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -744.786534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.786534 (E_RNA) where: Base-Base interactions energy: -524.038 where: short stacking energy: -217.954 Base-Backbone interact. energy: 1.779 local terms energy: -222.527158 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -675.211004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.211004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.211004 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -194.047 Base-Backbone interact. energy: -1.355 local terms energy: -234.272884 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -591.253090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253090 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -176.712 Base-Backbone interact. energy: -1.493 local terms energy: -203.727380 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -526.656353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.656353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656353 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -150.752 Base-Backbone interact. energy: 1.202 local terms energy: -204.011947 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -272.156941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.156941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156941 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -91.911 Base-Backbone interact. energy: 0.320 local terms energy: -149.543498 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: 0.544 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -229.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665148 (E_RNA) where: Base-Base interactions energy: -85.651 where: short stacking energy: -73.141 Base-Backbone interact. energy: -1.053 local terms energy: -142.961441 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -890.936304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.936304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.936304 (E_RNA) where: Base-Base interactions energy: -625.797 where: short stacking energy: -267.753 Base-Backbone interact. energy: -0.884 local terms energy: -264.255843 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -74.894 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -844.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.164674 (E_RNA) where: Base-Base interactions energy: -568.719 where: short stacking energy: -251.357 Base-Backbone interact. energy: -1.531 local terms energy: -273.915148 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -844.178183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.178183 (E_RNA) where: Base-Base interactions energy: -584.139 where: short stacking energy: -254.501 Base-Backbone interact. energy: -0.152 local terms energy: -259.887049 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -41.009 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -791.688321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.688321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.688321 (E_RNA) where: Base-Base interactions energy: -545.703 where: short stacking energy: -235.975 Base-Backbone interact. energy: 1.166 local terms energy: -247.151217 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -757.497409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.497409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.497409 (E_RNA) where: Base-Base interactions energy: -536.682 where: short stacking energy: -232.186 Base-Backbone interact. energy: -0.403 local terms energy: -220.412278 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -680.313287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.313287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.313287 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -199.859 Base-Backbone interact. energy: -1.597 local terms energy: -225.236067 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -562.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302448 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.804 local terms energy: -200.745368 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -481.019427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019427 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.120 local terms energy: -171.275303 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -273.241165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.241165 (E_RNA) where: Base-Base interactions energy: -125.776 where: short stacking energy: -97.827 Base-Backbone interact. energy: -1.331 local terms energy: -146.133414 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -288.490763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.490763 (E_RNA) where: Base-Base interactions energy: -123.278 where: short stacking energy: -78.496 Base-Backbone interact. energy: 0.009 local terms energy: -165.222243 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -893.434327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.434327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.434327 (E_RNA) where: Base-Base interactions energy: -620.486 where: short stacking energy: -276.724 Base-Backbone interact. energy: 1.091 local terms energy: -274.038785 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -76.375 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: 304 Temperature: 0.950000 Total energy: -840.428085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.428085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.428085 (E_RNA) where: Base-Base interactions energy: -569.497 where: short stacking energy: -243.682 Base-Backbone interact. energy: -0.820 local terms energy: -270.110197 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -68.985 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -861.120656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.120656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.120656 (E_RNA) where: Base-Base interactions energy: -588.354 where: short stacking energy: -267.755 Base-Backbone interact. energy: -0.529 local terms energy: -272.237731 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -771.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.017103 (E_RNA) where: Base-Base interactions energy: -535.223 where: short stacking energy: -232.136 Base-Backbone interact. energy: -1.266 local terms energy: -234.527379 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -67.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -735.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.019760 (E_RNA) where: Base-Base interactions energy: -511.243 where: short stacking energy: -210.635 Base-Backbone interact. energy: -1.808 local terms energy: -221.968544 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -653.829076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.829076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.829076 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -185.943 Base-Backbone interact. energy: 2.694 local terms energy: -226.018942 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -554.175002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175002 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -161.272 Base-Backbone interact. energy: -2.316 local terms energy: -188.382773 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -435.550596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.550596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.550596 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -137.724 Base-Backbone interact. energy: -1.031 local terms energy: -186.437485 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -18.254 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -290.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079142 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -91.430 Base-Backbone interact. energy: -2.609 local terms energy: -153.366220 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -238.589485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589485 (E_RNA) where: Base-Base interactions energy: -91.884 where: short stacking energy: -71.120 Base-Backbone interact. energy: 3.629 local terms energy: -150.335032 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -901.551154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.551154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.551154 (E_RNA) where: Base-Base interactions energy: -615.677 where: short stacking energy: -283.479 Base-Backbone interact. energy: -2.522 local terms energy: -283.352078 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -889.260056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.260056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.260056 (E_RNA) where: Base-Base interactions energy: -611.823 where: short stacking energy: -264.698 Base-Backbone interact. energy: -1.215 local terms energy: -276.222320 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -77.806 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: 305 Temperature: 1.000000 Total energy: -834.765471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.765471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.765471 (E_RNA) where: Base-Base interactions energy: -577.603 where: short stacking energy: -256.818 Base-Backbone interact. energy: -0.170 local terms energy: -256.993019 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -800.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.651738 (E_RNA) where: Base-Base interactions energy: -564.153 where: short stacking energy: -231.911 Base-Backbone interact. energy: -0.548 local terms energy: -235.950539 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -66.800 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -730.806617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.806617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.806617 (E_RNA) where: Base-Base interactions energy: -496.180 where: short stacking energy: -211.518 Base-Backbone interact. energy: -2.931 local terms energy: -231.695830 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -57.983 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -616.566711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.566711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.566711 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -202.858 Base-Backbone interact. energy: -1.806 local terms energy: -205.119266 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -35.028 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: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -550.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444245 (E_RNA) where: Base-Base interactions energy: -366.173 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.396 local terms energy: -183.875483 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -447.068752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.068752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.068752 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -132.650 Base-Backbone interact. energy: -1.869 local terms energy: -174.827189 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -304.665639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665639 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -94.104 Base-Backbone interact. energy: -1.009 local terms energy: -155.173698 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -239.911357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.911357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.911357 (E_RNA) where: Base-Base interactions energy: -91.218 where: short stacking energy: -79.790 Base-Backbone interact. energy: 0.110 local terms energy: -148.803523 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -907.976860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.976860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.976860 (E_RNA) where: Base-Base interactions energy: -640.900 where: short stacking energy: -273.623 Base-Backbone interact. energy: -0.671 local terms energy: -266.406447 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -873.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.804217 (E_RNA) where: Base-Base interactions energy: -608.565 where: short stacking energy: -263.319 Base-Backbone interact. energy: -0.658 local terms energy: -264.580831 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -74.473 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -813.049851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.049851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.049851 (E_RNA) where: Base-Base interactions energy: -559.780 where: short stacking energy: -243.040 Base-Backbone interact. energy: -0.988 local terms energy: -252.282213 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -74.901 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -778.922817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.922817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.922817 (E_RNA) where: Base-Base interactions energy: -535.174 where: short stacking energy: -242.014 Base-Backbone interact. energy: -0.617 local terms energy: -243.132064 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -740.653679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.653679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.653679 (E_RNA) where: Base-Base interactions energy: -511.139 where: short stacking energy: -223.934 Base-Backbone interact. energy: 0.373 local terms energy: -229.887222 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -647.189100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.189100 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -214.957 Base-Backbone interact. energy: 2.362 local terms energy: -212.075560 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -29.883 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -538.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318592 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -143.814 Base-Backbone interact. energy: 0.817 local terms energy: -188.415315 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -455.079368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.079368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.079368 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -147.348 Base-Backbone interact. energy: -1.049 local terms energy: -178.469879 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -24.530 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: 306 Temperature: 1.300000 Total energy: -289.722296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.722296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.722296 (E_RNA) where: Base-Base interactions energy: -144.570 where: short stacking energy: -100.484 Base-Backbone interact. energy: 1.945 local terms energy: -147.096976 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -236.181620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181620 (E_RNA) where: Base-Base interactions energy: -90.117 where: short stacking energy: -76.347 Base-Backbone interact. energy: -2.890 local terms energy: -143.174042 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: 3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -903.599727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.599727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.599727 (E_RNA) where: Base-Base interactions energy: -619.452 where: short stacking energy: -292.993 Base-Backbone interact. energy: -1.244 local terms energy: -282.904035 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -88.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -869.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.912880 (E_RNA) where: Base-Base interactions energy: -605.852 where: short stacking energy: -255.345 Base-Backbone interact. energy: 1.015 local terms energy: -265.075818 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -37.202 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -797.483889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.483889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.483889 (E_RNA) where: Base-Base interactions energy: -546.159 where: short stacking energy: -253.189 Base-Backbone interact. energy: -1.257 local terms energy: -250.067747 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -770.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.875514 (E_RNA) where: Base-Base interactions energy: -507.938 where: short stacking energy: -228.768 Base-Backbone interact. energy: -2.726 local terms energy: -260.211228 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -719.111592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.111592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.111592 (E_RNA) where: Base-Base interactions energy: -480.712 where: short stacking energy: -206.573 Base-Backbone interact. energy: -1.658 local terms energy: -236.741213 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -54.670 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -655.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.462195 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -182.245 Base-Backbone interact. energy: 3.066 local terms energy: -232.863267 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -49.535 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -579.307013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307013 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -165.174 Base-Backbone interact. energy: -2.681 local terms energy: -209.263190 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -449.586697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.586697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.586697 (E_RNA) where: Base-Base interactions energy: -271.538 where: short stacking energy: -122.613 Base-Backbone interact. energy: 1.239 local terms energy: -179.288067 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -12.397 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: 307 Temperature: 1.300000 Total energy: -302.717881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.717881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.717881 (E_RNA) where: Base-Base interactions energy: -157.287 where: short stacking energy: -86.750 Base-Backbone interact. energy: 1.024 local terms energy: -146.454787 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -219.617465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.617465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.617465 (E_RNA) where: Base-Base interactions energy: -70.725 where: short stacking energy: -68.195 Base-Backbone interact. energy: -1.293 local terms energy: -147.599455 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -894.026581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.026581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.026581 (E_RNA) where: Base-Base interactions energy: -607.940 where: short stacking energy: -275.548 Base-Backbone interact. energy: -0.541 local terms energy: -285.545811 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -900.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.499024 (E_RNA) where: Base-Base interactions energy: -620.101 where: short stacking energy: -263.117 Base-Backbone interact. energy: -2.528 local terms energy: -277.870323 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -793.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.652683 (E_RNA) where: Base-Base interactions energy: -531.491 where: short stacking energy: -231.348 Base-Backbone interact. energy: -0.923 local terms energy: -261.238814 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -776.403876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.403876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.403876 (E_RNA) where: Base-Base interactions energy: -530.923 where: short stacking energy: -252.910 Base-Backbone interact. energy: -1.001 local terms energy: -244.480309 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -732.868354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.868354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.868354 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -216.961 Base-Backbone interact. energy: -0.881 local terms energy: -233.481648 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -690.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.056625 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.471 local terms energy: -230.530671 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -578.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930383 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -174.785 Base-Backbone interact. energy: 5.353 local terms energy: -216.130007 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -459.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211303 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.645 local terms energy: -180.267085 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -238.919676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919676 (E_RNA) where: Base-Base interactions energy: -87.179 where: short stacking energy: -78.952 Base-Backbone interact. energy: 1.359 local terms energy: -153.099507 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: 6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -257.802779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802779 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -67.785 Base-Backbone interact. energy: -1.407 local terms energy: -126.532046 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -887.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.449640 (E_RNA) where: Base-Base interactions energy: -607.819 where: short stacking energy: -255.866 Base-Backbone interact. energy: -0.879 local terms energy: -278.751356 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -881.694021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.694021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.694021 (E_RNA) where: Base-Base interactions energy: -608.516 where: short stacking energy: -274.800 Base-Backbone interact. energy: -1.329 local terms energy: -271.849647 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -45.213 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -812.445326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.445326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.445326 (E_RNA) where: Base-Base interactions energy: -556.409 where: short stacking energy: -257.210 Base-Backbone interact. energy: -0.466 local terms energy: -255.571147 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -69.645 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -770.276552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.276552 (E_RNA) where: Base-Base interactions energy: -517.229 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.463 local terms energy: -252.584479 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -65.856 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -759.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356699 (E_RNA) where: Base-Base interactions energy: -511.960 where: short stacking energy: -226.022 Base-Backbone interact. energy: 0.158 local terms energy: -247.554712 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -64.517 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -638.268143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.268143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.268143 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -202.051 Base-Backbone interact. energy: -0.442 local terms energy: -229.442805 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -562.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745330 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -155.318 Base-Backbone interact. energy: -2.414 local terms energy: -200.177981 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -468.594970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594970 (E_RNA) where: Base-Base interactions energy: -303.098 where: short stacking energy: -155.151 Base-Backbone interact. energy: -4.345 local terms energy: -161.151571 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -260.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.017578 (E_RNA) where: Base-Base interactions energy: -117.170 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.686 local terms energy: -142.161601 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -224.803875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803875 (E_RNA) where: Base-Base interactions energy: -82.738 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.321 local terms energy: -141.744840 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -894.530474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.530474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.530474 (E_RNA) where: Base-Base interactions energy: -615.901 where: short stacking energy: -260.112 Base-Backbone interact. energy: 0.293 local terms energy: -278.921794 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -873.055193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.055193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.055193 (E_RNA) where: Base-Base interactions energy: -606.516 where: short stacking energy: -253.332 Base-Backbone interact. energy: -1.443 local terms energy: -265.096573 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -813.781856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.781856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.781856 (E_RNA) where: Base-Base interactions energy: -557.324 where: short stacking energy: -249.402 Base-Backbone interact. energy: 1.413 local terms energy: -257.871231 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -70.891 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -774.768321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.768321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.768321 (E_RNA) where: Base-Base interactions energy: -527.744 where: short stacking energy: -229.776 Base-Backbone interact. energy: -0.534 local terms energy: -246.490950 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -65.759 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -766.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.423782 (E_RNA) where: Base-Base interactions energy: -534.077 where: short stacking energy: -241.032 Base-Backbone interact. energy: -0.832 local terms energy: -231.514629 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -666.842719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.842719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.842719 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -219.420 Base-Backbone interact. energy: 6.586 local terms energy: -226.492485 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -578.773674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773674 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -170.751 Base-Backbone interact. energy: -1.383 local terms energy: -206.867015 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -470.309254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309254 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.013 local terms energy: -179.905574 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -259.361212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.361212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.361212 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -90.655 Base-Backbone interact. energy: 0.029 local terms energy: -160.797874 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -257.278254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278254 (E_RNA) where: Base-Base interactions energy: -137.186 where: short stacking energy: -87.670 Base-Backbone interact. energy: 0.994 local terms energy: -121.086144 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -896.516762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.516762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.516762 (E_RNA) where: Base-Base interactions energy: -621.780 where: short stacking energy: -259.396 Base-Backbone interact. energy: -0.615 local terms energy: -274.121661 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -879.948936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.948936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.948936 (E_RNA) where: Base-Base interactions energy: -609.016 where: short stacking energy: -267.960 Base-Backbone interact. energy: -1.060 local terms energy: -269.872773 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -810.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.553262 (E_RNA) where: Base-Base interactions energy: -544.100 where: short stacking energy: -232.460 Base-Backbone interact. energy: -0.047 local terms energy: -266.407069 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -784.214662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.214662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.214662 (E_RNA) where: Base-Base interactions energy: -523.010 where: short stacking energy: -225.703 Base-Backbone interact. energy: -0.674 local terms energy: -260.530233 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -43.117 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -756.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.591969 (E_RNA) where: Base-Base interactions energy: -522.099 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.340 local terms energy: -234.153087 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -666.542304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.542304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.542304 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -187.734 Base-Backbone interact. energy: -1.194 local terms energy: -240.361104 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -595.887892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887892 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -179.605 Base-Backbone interact. energy: -1.242 local terms energy: -208.865237 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -462.133447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.133447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.133447 (E_RNA) where: Base-Base interactions energy: -272.521 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.796 local terms energy: -188.816025 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -240.987488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987488 (E_RNA) where: Base-Base interactions energy: -98.079 where: short stacking energy: -89.679 Base-Backbone interact. energy: 0.259 local terms energy: -143.167794 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: 2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -222.875527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.875527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.875527 (E_RNA) where: Base-Base interactions energy: -92.790 where: short stacking energy: -77.781 Base-Backbone interact. energy: 1.897 local terms energy: -131.982401 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -884.042084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.042084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.042084 (E_RNA) where: Base-Base interactions energy: -619.824 where: short stacking energy: -258.324 Base-Backbone interact. energy: -1.726 local terms energy: -262.492060 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -874.317030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.317030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.317030 (E_RNA) where: Base-Base interactions energy: -601.852 where: short stacking energy: -256.152 Base-Backbone interact. energy: -0.211 local terms energy: -272.253575 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -76.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -823.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.557384 (E_RNA) where: Base-Base interactions energy: -559.478 where: short stacking energy: -257.203 Base-Backbone interact. energy: -2.048 local terms energy: -262.031329 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -73.676 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -765.149617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.149617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.149617 (E_RNA) where: Base-Base interactions energy: -510.914 where: short stacking energy: -227.491 Base-Backbone interact. energy: 0.132 local terms energy: -254.367550 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -67.258 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: 312 Temperature: 1.100000 Total energy: -740.103883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.103883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.103883 (E_RNA) where: Base-Base interactions energy: -499.727 where: short stacking energy: -221.403 Base-Backbone interact. energy: -1.133 local terms energy: -239.243456 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -648.685255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.685255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.685255 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -196.244 Base-Backbone interact. energy: -1.669 local terms energy: -221.963597 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -575.182389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182389 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -169.198 Base-Backbone interact. energy: 2.066 local terms energy: -198.401086 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -467.653588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.653588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653588 (E_RNA) where: Base-Base interactions energy: -291.636 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.465 local terms energy: -175.552430 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -34.989 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: 312 Temperature: 1.300000 Total energy: -250.024073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.024073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.024073 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.163 local terms energy: -165.475167 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -7.322 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -229.083885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.083885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.083885 (E_RNA) where: Base-Base interactions energy: -86.867 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.315 local terms energy: -141.901293 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -894.402910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.402910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.402910 (E_RNA) where: Base-Base interactions energy: -626.352 where: short stacking energy: -267.484 Base-Backbone interact. energy: -1.460 local terms energy: -266.591399 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -77.112 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -878.057202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.057202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.057202 (E_RNA) where: Base-Base interactions energy: -612.308 where: short stacking energy: -270.269 Base-Backbone interact. energy: -1.098 local terms energy: -264.651424 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -78.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -839.126730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.126730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.126730 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -238.345 Base-Backbone interact. energy: -1.770 local terms energy: -278.641527 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -797.155672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.155672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.155672 (E_RNA) where: Base-Base interactions energy: -541.351 where: short stacking energy: -239.406 Base-Backbone interact. energy: -0.986 local terms energy: -254.818265 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -67.908 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -728.525665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.525665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.525665 (E_RNA) where: Base-Base interactions energy: -504.920 where: short stacking energy: -220.437 Base-Backbone interact. energy: -0.624 local terms energy: -222.981936 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -685.288919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.288919 (E_RNA) where: Base-Base interactions energy: -462.119 where: short stacking energy: -187.264 Base-Backbone interact. energy: -1.637 local terms energy: -221.533368 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -585.130730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130730 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -185.027 Base-Backbone interact. energy: 1.764 local terms energy: -191.836630 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -466.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.318814 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.518 local terms energy: -193.817530 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -229.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.188767 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -80.105 Base-Backbone interact. energy: 0.028 local terms energy: -138.975268 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -229.665611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665611 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -63.688 Base-Backbone interact. energy: -1.254 local terms energy: -153.954977 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -895.894898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.894898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.894898 (E_RNA) where: Base-Base interactions energy: -612.801 where: short stacking energy: -271.405 Base-Backbone interact. energy: -1.134 local terms energy: -281.960101 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -76.830 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -891.161929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.161929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.161929 (E_RNA) where: Base-Base interactions energy: -621.791 where: short stacking energy: -263.063 Base-Backbone interact. energy: -0.180 local terms energy: -269.190529 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -74.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -844.894509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.894509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.894509 (E_RNA) where: Base-Base interactions energy: -573.686 where: short stacking energy: -258.900 Base-Backbone interact. energy: -1.530 local terms energy: -269.678621 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -77.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -779.087958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.087958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.087958 (E_RNA) where: Base-Base interactions energy: -532.428 where: short stacking energy: -231.023 Base-Backbone interact. energy: -0.187 local terms energy: -246.473535 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -730.500452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.500452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.500452 (E_RNA) where: Base-Base interactions energy: -496.199 where: short stacking energy: -219.291 Base-Backbone interact. energy: -1.729 local terms energy: -232.572506 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -728.940227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.940227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.940227 (E_RNA) where: Base-Base interactions energy: -515.096 where: short stacking energy: -224.448 Base-Backbone interact. energy: -1.137 local terms energy: -212.707313 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -62.108 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: 314 Temperature: 1.200000 Total energy: -580.375475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375475 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.378 local terms energy: -192.275780 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -30.652 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -450.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.895693 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -133.320 Base-Backbone interact. energy: -1.377 local terms energy: -186.126843 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -27.263 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -265.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513401 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -101.643 Base-Backbone interact. energy: 2.119 local terms energy: -143.836403 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -240.812210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.812210 (E_RNA) where: Base-Base interactions energy: -107.195 where: short stacking energy: -72.111 Base-Backbone interact. energy: -1.786 local terms energy: -131.831207 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -897.157885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.157885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.157885 (E_RNA) where: Base-Base interactions energy: -619.251 where: short stacking energy: -258.156 Base-Backbone interact. energy: -0.685 local terms energy: -277.221208 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -856.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.056142 (E_RNA) where: Base-Base interactions energy: -580.946 where: short stacking energy: -248.474 Base-Backbone interact. energy: -2.053 local terms energy: -273.057485 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -78.102 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -867.579914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.579914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.579914 (E_RNA) where: Base-Base interactions energy: -603.952 where: short stacking energy: -259.015 Base-Backbone interact. energy: -0.079 local terms energy: -263.549395 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -743.746895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.746895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.746895 (E_RNA) where: Base-Base interactions energy: -509.328 where: short stacking energy: -211.067 Base-Backbone interact. energy: 1.492 local terms energy: -235.911047 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -51.347 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -740.818936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.818936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.818936 (E_RNA) where: Base-Base interactions energy: -507.803 where: short stacking energy: -223.085 Base-Backbone interact. energy: 1.161 local terms energy: -234.177163 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -61.463 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -761.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.505407 (E_RNA) where: Base-Base interactions energy: -512.537 where: short stacking energy: -236.045 Base-Backbone interact. energy: -0.913 local terms energy: -248.055539 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -74.487 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -560.342835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342835 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -163.468 Base-Backbone interact. energy: -1.485 local terms energy: -184.762600 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -29.281 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -484.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464733 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.712 local terms energy: -179.996645 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -21.814 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -256.903187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.903187 (E_RNA) where: Base-Base interactions energy: -103.809 where: short stacking energy: -84.533 Base-Backbone interact. energy: 1.344 local terms energy: -154.437999 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -233.042701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.042701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.042701 (E_RNA) where: Base-Base interactions energy: -86.412 where: short stacking energy: -68.731 Base-Backbone interact. energy: 2.654 local terms energy: -149.284675 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -894.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.087498 (E_RNA) where: Base-Base interactions energy: -618.961 where: short stacking energy: -275.862 Base-Backbone interact. energy: -2.064 local terms energy: -273.062916 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -76.408 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -856.570167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.570167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.570167 (E_RNA) where: Base-Base interactions energy: -592.146 where: short stacking energy: -267.500 Base-Backbone interact. energy: -0.465 local terms energy: -263.958807 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -856.004351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.004351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.004351 (E_RNA) where: Base-Base interactions energy: -585.012 where: short stacking energy: -261.573 Base-Backbone interact. energy: -0.534 local terms energy: -270.458732 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -74.066 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -764.214615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.214615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.214615 (E_RNA) where: Base-Base interactions energy: -514.722 where: short stacking energy: -232.152 Base-Backbone interact. energy: -1.808 local terms energy: -247.684047 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -778.955594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.955594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.955594 (E_RNA) where: Base-Base interactions energy: -539.450 where: short stacking energy: -245.016 Base-Backbone interact. energy: -0.464 local terms energy: -239.041701 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -69.224 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -737.492983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.492983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.492983 (E_RNA) where: Base-Base interactions energy: -506.897 where: short stacking energy: -219.474 Base-Backbone interact. energy: 0.633 local terms energy: -231.229510 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -551.617136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617136 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -169.682 Base-Backbone interact. energy: -2.535 local terms energy: -185.939050 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -42.441 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: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -510.946936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.946936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946936 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.911 local terms energy: -190.868865 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -236.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.849257 (E_RNA) where: Base-Base interactions energy: -85.369 where: short stacking energy: -77.953 Base-Backbone interact. energy: -1.692 local terms energy: -149.788874 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -266.053516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.053516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.053516 (E_RNA) where: Base-Base interactions energy: -123.593 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.614 local terms energy: -141.846384 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -903.681529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.681529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.681529 (E_RNA) where: Base-Base interactions energy: -630.413 where: short stacking energy: -266.171 Base-Backbone interact. energy: -2.768 local terms energy: -270.499972 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -76.951 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -876.376016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.376016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.376016 (E_RNA) where: Base-Base interactions energy: -605.780 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.579 local terms energy: -270.016578 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -877.871432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.871432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.871432 (E_RNA) where: Base-Base interactions energy: -601.337 where: short stacking energy: -274.937 Base-Backbone interact. energy: -1.612 local terms energy: -274.922382 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -77.481 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: 317 Temperature: 1.050000 Total energy: -807.688709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.688709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.688709 (E_RNA) where: Base-Base interactions energy: -545.148 where: short stacking energy: -239.932 Base-Backbone interact. energy: -1.308 local terms energy: -261.233004 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -33.160 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -751.706025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.706025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.706025 (E_RNA) where: Base-Base interactions energy: -520.548 where: short stacking energy: -212.683 Base-Backbone interact. energy: -1.694 local terms energy: -229.463636 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -700.722770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.722770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722770 (E_RNA) where: Base-Base interactions energy: -460.369 where: short stacking energy: -199.244 Base-Backbone interact. energy: -1.632 local terms energy: -238.721812 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -545.527768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527768 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.041 local terms energy: -196.872947 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -521.103893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.103893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103893 (E_RNA) where: Base-Base interactions energy: -325.862 where: short stacking energy: -150.238 Base-Backbone interact. energy: -1.219 local terms energy: -194.023270 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -26.331 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: 317 Temperature: 1.300000 Total energy: -306.767458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.767458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.767458 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -96.959 Base-Backbone interact. energy: 1.432 local terms energy: -163.997446 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -0.469 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -248.619118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.619118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.619118 (E_RNA) where: Base-Base interactions energy: -103.250 where: short stacking energy: -83.121 Base-Backbone interact. energy: 0.653 local terms energy: -146.021975 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 6.728 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -881.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.162050 (E_RNA) where: Base-Base interactions energy: -607.857 where: short stacking energy: -268.402 Base-Backbone interact. energy: -0.614 local terms energy: -272.691499 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -78.313 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -865.390150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.390150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.390150 (E_RNA) where: Base-Base interactions energy: -601.138 where: short stacking energy: -270.737 Base-Backbone interact. energy: -1.247 local terms energy: -263.005618 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -78.990 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -847.839594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.839594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.839594 (E_RNA) where: Base-Base interactions energy: -590.212 where: short stacking energy: -246.700 Base-Backbone interact. energy: -3.020 local terms energy: -254.607474 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -70.398 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -785.045247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.045247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.045247 (E_RNA) where: Base-Base interactions energy: -534.560 where: short stacking energy: -219.439 Base-Backbone interact. energy: -1.227 local terms energy: -249.258209 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -756.863559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.863559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.863559 (E_RNA) where: Base-Base interactions energy: -506.165 where: short stacking energy: -232.007 Base-Backbone interact. energy: -0.462 local terms energy: -250.236755 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -32.072 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -698.432864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.432864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.432864 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -203.554 Base-Backbone interact. energy: 0.350 local terms energy: -247.218538 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -57.707 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: 318 Temperature: 1.200000 Total energy: -544.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.813480 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -159.018 Base-Backbone interact. energy: 0.055 local terms energy: -182.324810 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -507.896340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.896340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.896340 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -145.732 Base-Backbone interact. energy: 1.194 local terms energy: -185.156545 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -22.436 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -254.375451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.375451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.375451 (E_RNA) where: Base-Base interactions energy: -112.957 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.735 local terms energy: -140.683874 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 0.957 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -282.217266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217266 (E_RNA) where: Base-Base interactions energy: -130.025 where: short stacking energy: -94.014 Base-Backbone interact. energy: 0.106 local terms energy: -152.298229 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -905.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.875474 (E_RNA) where: Base-Base interactions energy: -639.931 where: short stacking energy: -271.279 Base-Backbone interact. energy: -0.822 local terms energy: -265.121868 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -72.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -875.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.568972 (E_RNA) where: Base-Base interactions energy: -595.330 where: short stacking energy: -256.150 Base-Backbone interact. energy: -0.220 local terms energy: -280.019255 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -862.559710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.559710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.559710 (E_RNA) where: Base-Base interactions energy: -590.219 where: short stacking energy: -258.752 Base-Backbone interact. energy: 0.132 local terms energy: -272.473277 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -43.416 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: 319 Temperature: 1.050000 Total energy: -802.388196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.388196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.388196 (E_RNA) where: Base-Base interactions energy: -544.539 where: short stacking energy: -229.982 Base-Backbone interact. energy: -1.299 local terms energy: -256.550612 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -744.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.546280 (E_RNA) where: Base-Base interactions energy: -508.909 where: short stacking energy: -207.239 Base-Backbone interact. energy: -1.161 local terms energy: -234.475670 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -61.649 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -719.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.852860 (E_RNA) where: Base-Base interactions energy: -495.214 where: short stacking energy: -212.908 Base-Backbone interact. energy: 0.507 local terms energy: -225.145769 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -543.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882352 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -168.947 Base-Backbone interact. energy: 2.001 local terms energy: -192.709705 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -519.799890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.799890 (E_RNA) where: Base-Base interactions energy: -343.504 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.198 local terms energy: -176.098091 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -247.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.019346 (E_RNA) where: Base-Base interactions energy: -97.014 where: short stacking energy: -77.262 Base-Backbone interact. energy: 0.396 local terms energy: -150.401162 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -269.126984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126984 (E_RNA) where: Base-Base interactions energy: -136.582 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.043 local terms energy: -132.501504 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -909.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.963632 (E_RNA) where: Base-Base interactions energy: -635.499 where: short stacking energy: -277.166 Base-Backbone interact. energy: -4.369 local terms energy: -270.096344 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -877.691346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.691346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.691346 (E_RNA) where: Base-Base interactions energy: -612.034 where: short stacking energy: -254.891 Base-Backbone interact. energy: 0.713 local terms energy: -266.371215 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -837.183180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.183180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.183180 (E_RNA) where: Base-Base interactions energy: -573.229 where: short stacking energy: -247.480 Base-Backbone interact. energy: -0.784 local terms energy: -263.169867 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -801.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.083488 (E_RNA) where: Base-Base interactions energy: -542.211 where: short stacking energy: -249.950 Base-Backbone interact. energy: -1.986 local terms energy: -256.886102 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -751.472200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.472200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.472200 (E_RNA) where: Base-Base interactions energy: -511.933 where: short stacking energy: -216.983 Base-Backbone interact. energy: -0.743 local terms energy: -238.795568 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -712.217866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.217866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.217866 (E_RNA) where: Base-Base interactions energy: -482.679 where: short stacking energy: -190.992 Base-Backbone interact. energy: -1.328 local terms energy: -228.210735 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.343 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: 320 Temperature: 1.200000 Total energy: -539.659569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659569 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -152.713 Base-Backbone interact. energy: 0.707 local terms energy: -201.629828 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -524.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155491 (E_RNA) where: Base-Base interactions energy: -343.364 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.419 local terms energy: -180.373063 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -287.278232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.278232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.278232 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -90.291 Base-Backbone interact. energy: 0.533 local terms energy: -155.855296 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -5.442 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -225.082863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082863 (E_RNA) where: Base-Base interactions energy: -87.536 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.797 local terms energy: -136.750544 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -918.663765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.663765 (E_RNA) where: Base-Base interactions energy: -634.860 where: short stacking energy: -280.111 Base-Backbone interact. energy: -0.977 local terms energy: -282.826520 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -857.779689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.779689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.779689 (E_RNA) where: Base-Base interactions energy: -597.837 where: short stacking energy: -252.790 Base-Backbone interact. energy: -2.138 local terms energy: -257.804022 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -71.907 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: 321 Temperature: 1.000000 Total energy: -870.542950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.542950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.542950 (E_RNA) where: Base-Base interactions energy: -609.598 where: short stacking energy: -262.016 Base-Backbone interact. energy: -0.436 local terms energy: -260.508609 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -76.998 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -790.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.316438 (E_RNA) where: Base-Base interactions energy: -536.853 where: short stacking energy: -237.601 Base-Backbone interact. energy: 0.836 local terms energy: -254.299952 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -41.142 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -757.978667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.978667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.978667 (E_RNA) where: Base-Base interactions energy: -518.301 where: short stacking energy: -199.235 Base-Backbone interact. energy: -2.220 local terms energy: -237.457795 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -757.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.362437 (E_RNA) where: Base-Base interactions energy: -516.147 where: short stacking energy: -229.965 Base-Backbone interact. energy: 0.359 local terms energy: -241.574459 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -63.480 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: 321 Temperature: 1.200000 Total energy: -565.396562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396562 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.866 local terms energy: -206.142343 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -522.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.106496 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -152.681 Base-Backbone interact. energy: -2.358 local terms energy: -171.460224 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -28.650 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -255.190539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.190539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.190539 (E_RNA) where: Base-Base interactions energy: -118.998 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.652 local terms energy: -135.541011 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: 4.887 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: 321 Temperature: 1.350000 Total energy: -251.560245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.560245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560245 (E_RNA) where: Base-Base interactions energy: -113.907 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.815 local terms energy: -136.837887 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -893.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.937790 (E_RNA) where: Base-Base interactions energy: -619.035 where: short stacking energy: -273.934 Base-Backbone interact. energy: 1.959 local terms energy: -276.862168 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -872.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.856498 (E_RNA) where: Base-Base interactions energy: -591.024 where: short stacking energy: -261.723 Base-Backbone interact. energy: -2.640 local terms energy: -279.192430 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -898.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.423388 (E_RNA) where: Base-Base interactions energy: -620.613 where: short stacking energy: -258.719 Base-Backbone interact. energy: -1.853 local terms energy: -275.957143 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -82.849 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -794.138376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.138376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.138376 (E_RNA) where: Base-Base interactions energy: -534.101 where: short stacking energy: -239.827 Base-Backbone interact. energy: -1.180 local terms energy: -258.857063 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -767.064947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.064947 (E_RNA) where: Base-Base interactions energy: -524.408 where: short stacking energy: -233.706 Base-Backbone interact. energy: -1.457 local terms energy: -241.199963 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -738.318025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.318025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.318025 (E_RNA) where: Base-Base interactions energy: -513.971 where: short stacking energy: -218.770 Base-Backbone interact. energy: -1.302 local terms energy: -223.045853 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -56.526 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -541.579824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579824 (E_RNA) where: Base-Base interactions energy: -356.719 where: short stacking energy: -158.338 Base-Backbone interact. energy: -1.523 local terms energy: -183.337724 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -480.210310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210310 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -132.515 Base-Backbone interact. energy: -1.796 local terms energy: -181.225608 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -22.093 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -326.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920659 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.204 local terms energy: -162.651346 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -229.973836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.973836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.973836 (E_RNA) where: Base-Base interactions energy: -85.520 where: short stacking energy: -79.220 Base-Backbone interact. energy: 0.794 local terms energy: -145.248482 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -891.593419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.593419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.593419 (E_RNA) where: Base-Base interactions energy: -619.359 where: short stacking energy: -268.397 Base-Backbone interact. energy: -0.449 local terms energy: -271.785009 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -899.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.325058 (E_RNA) where: Base-Base interactions energy: -620.826 where: short stacking energy: -278.161 Base-Backbone interact. energy: -1.146 local terms energy: -277.352906 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -81.027 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -834.215585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.215585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.215585 (E_RNA) where: Base-Base interactions energy: -576.768 where: short stacking energy: -248.189 Base-Backbone interact. energy: -3.313 local terms energy: -254.134386 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -814.188351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.188351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.188351 (E_RNA) where: Base-Base interactions energy: -575.415 where: short stacking energy: -249.901 Base-Backbone interact. energy: -1.149 local terms energy: -237.624199 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -772.278362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.278362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.278362 (E_RNA) where: Base-Base interactions energy: -538.764 where: short stacking energy: -242.895 Base-Backbone interact. energy: -2.448 local terms energy: -231.065887 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -62.458 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -737.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.021048 (E_RNA) where: Base-Base interactions energy: -502.412 where: short stacking energy: -203.996 Base-Backbone interact. energy: -0.443 local terms energy: -234.166549 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -58.582 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -563.266125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266125 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -167.577 Base-Backbone interact. energy: 0.497 local terms energy: -203.267577 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -486.324618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.324618 (E_RNA) where: Base-Base interactions energy: -311.396 where: short stacking energy: -156.274 Base-Backbone interact. energy: 4.030 local terms energy: -178.958671 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -299.178219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.178219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.178219 (E_RNA) where: Base-Base interactions energy: -145.542 where: short stacking energy: -108.274 Base-Backbone interact. energy: 1.900 local terms energy: -155.536026 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -231.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750182 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -49.782 Base-Backbone interact. energy: -0.032 local terms energy: -152.007147 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -913.488275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.488275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.488275 (E_RNA) where: Base-Base interactions energy: -634.613 where: short stacking energy: -276.007 Base-Backbone interact. energy: -0.202 local terms energy: -278.673489 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -84.336 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: 324 Temperature: 0.950000 Total energy: -865.551041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.551041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.551041 (E_RNA) where: Base-Base interactions energy: -601.224 where: short stacking energy: -263.272 Base-Backbone interact. energy: -1.543 local terms energy: -262.783865 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -850.536174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.536174 (E_RNA) where: Base-Base interactions energy: -606.380 where: short stacking energy: -271.256 Base-Backbone interact. energy: -2.787 local terms energy: -241.369388 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -76.716 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -821.574052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.574052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.574052 (E_RNA) where: Base-Base interactions energy: -571.285 where: short stacking energy: -246.293 Base-Backbone interact. energy: -0.758 local terms energy: -249.531320 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -34.427 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -780.994470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.994470 (E_RNA) where: Base-Base interactions energy: -543.122 where: short stacking energy: -239.924 Base-Backbone interact. energy: -1.358 local terms energy: -236.514498 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -723.025275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.025275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.025275 (E_RNA) where: Base-Base interactions energy: -488.272 where: short stacking energy: -222.886 Base-Backbone interact. energy: -0.289 local terms energy: -234.464102 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -524.555940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555940 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.641 local terms energy: -196.170024 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -532.044721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044721 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -157.058 Base-Backbone interact. energy: -1.149 local terms energy: -184.025903 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -34.056 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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -289.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.124122 (E_RNA) where: Base-Base interactions energy: -125.464 where: short stacking energy: -88.528 Base-Backbone interact. energy: 0.212 local terms energy: -163.872216 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: 0.009 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -254.191149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.191149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.191149 (E_RNA) where: Base-Base interactions energy: -106.179 where: short stacking energy: -89.338 Base-Backbone interact. energy: 1.016 local terms energy: -149.028343 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -927.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.160416 (E_RNA) where: Base-Base interactions energy: -642.983 where: short stacking energy: -298.169 Base-Backbone interact. energy: -0.367 local terms energy: -283.809733 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -90.216 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -882.928816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.928816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.928816 (E_RNA) where: Base-Base interactions energy: -606.045 where: short stacking energy: -275.252 Base-Backbone interact. energy: -0.568 local terms energy: -276.315045 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -851.330151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.330151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.330151 (E_RNA) where: Base-Base interactions energy: -568.984 where: short stacking energy: -264.635 Base-Backbone interact. energy: -0.934 local terms energy: -281.412409 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -75.817 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -807.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.138138 (E_RNA) where: Base-Base interactions energy: -561.521 where: short stacking energy: -227.083 Base-Backbone interact. energy: -0.443 local terms energy: -245.173819 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -789.198861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.198861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.198861 (E_RNA) where: Base-Base interactions energy: -528.082 where: short stacking energy: -243.154 Base-Backbone interact. energy: 0.237 local terms energy: -261.353474 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -63.030 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -733.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.837287 (E_RNA) where: Base-Base interactions energy: -501.415 where: short stacking energy: -212.553 Base-Backbone interact. energy: -0.614 local terms energy: -231.807904 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -554.259847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259847 (E_RNA) where: Base-Base interactions energy: -346.774 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.255 local terms energy: -207.230353 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -44.299 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -533.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636828 (E_RNA) where: Base-Base interactions energy: -346.053 where: short stacking energy: -153.025 Base-Backbone interact. energy: -1.205 local terms energy: -186.378788 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -41.361 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -316.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.549696 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -93.322 Base-Backbone interact. energy: 0.210 local terms energy: -150.468190 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -5.330 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: 325 Temperature: 1.350000 Total energy: -229.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.925433 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.433 local terms energy: -151.682421 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -30.723 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -903.127503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.127503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.127503 (E_RNA) where: Base-Base interactions energy: -617.125 where: short stacking energy: -257.057 Base-Backbone interact. energy: -0.778 local terms energy: -285.224734 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -876.123450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.123450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.123450 (E_RNA) where: Base-Base interactions energy: -611.316 where: short stacking energy: -271.466 Base-Backbone interact. energy: 1.061 local terms energy: -265.868000 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -78.871 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -811.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.968474 (E_RNA) where: Base-Base interactions energy: -551.459 where: short stacking energy: -244.730 Base-Backbone interact. energy: -2.264 local terms energy: -258.245625 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -66.219 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -817.835683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.835683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.835683 (E_RNA) where: Base-Base interactions energy: -565.968 where: short stacking energy: -249.068 Base-Backbone interact. energy: -0.667 local terms energy: -251.200272 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -71.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -781.315580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.315580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.315580 (E_RNA) where: Base-Base interactions energy: -516.874 where: short stacking energy: -235.752 Base-Backbone interact. energy: -1.743 local terms energy: -262.697796 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -725.665827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.665827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.665827 (E_RNA) where: Base-Base interactions energy: -493.133 where: short stacking energy: -205.371 Base-Backbone interact. energy: -0.737 local terms energy: -231.795327 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -35.093 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -554.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800180 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.042 local terms energy: -201.779849 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -554.169188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169188 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.333 local terms energy: -215.247790 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -30.525 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -308.467950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.467950 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -86.151 Base-Backbone interact. energy: -1.615 local terms energy: -140.593417 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -230.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914542 (E_RNA) where: Base-Base interactions energy: -111.949 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.052 local terms energy: -118.913565 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: 5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -915.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.842190 (E_RNA) where: Base-Base interactions energy: -638.673 where: short stacking energy: -275.990 Base-Backbone interact. energy: -0.802 local terms energy: -276.366858 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -78.738 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -868.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.250523 (E_RNA) where: Base-Base interactions energy: -600.020 where: short stacking energy: -243.960 Base-Backbone interact. energy: -1.490 local terms energy: -266.740594 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -807.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.416839 (E_RNA) where: Base-Base interactions energy: -552.378 where: short stacking energy: -236.213 Base-Backbone interact. energy: -1.712 local terms energy: -253.326980 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -32.156 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -796.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.211724 (E_RNA) where: Base-Base interactions energy: -546.922 where: short stacking energy: -234.459 Base-Backbone interact. energy: -1.727 local terms energy: -247.562793 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -67.026 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -820.182458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.182458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.182458 (E_RNA) where: Base-Base interactions energy: -540.350 where: short stacking energy: -244.586 Base-Backbone interact. energy: -1.781 local terms energy: -278.051448 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -77.042 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.108027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108027 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -181.856 Base-Backbone interact. energy: -1.429 local terms energy: -215.508459 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -653.904140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.904140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.904140 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -176.300 Base-Backbone interact. energy: -1.298 local terms energy: -224.354062 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -31.787 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.455144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455144 (E_RNA) where: Base-Base interactions energy: -359.315 where: short stacking energy: -149.834 Base-Backbone interact. energy: -2.244 local terms energy: -199.896126 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -24.662 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -326.924398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.924398 (E_RNA) where: Base-Base interactions energy: -160.805 where: short stacking energy: -92.533 Base-Backbone interact. energy: 0.704 local terms energy: -166.823082 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -225.825354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.825354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.825354 (E_RNA) where: Base-Base interactions energy: -80.105 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.943 local terms energy: -144.777443 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: 0.632 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -931.938882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.938882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.938882 (E_RNA) where: Base-Base interactions energy: -646.156 where: short stacking energy: -268.258 Base-Backbone interact. energy: -2.226 local terms energy: -283.556744 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -882.816160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.816160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.816160 (E_RNA) where: Base-Base interactions energy: -620.539 where: short stacking energy: -265.845 Base-Backbone interact. energy: -0.213 local terms energy: -262.063985 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -81.004 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -813.096953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.096953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.096953 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.289 local terms energy: -259.156506 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -62.197 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -808.906942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.906942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.906942 (E_RNA) where: Base-Base interactions energy: -556.713 where: short stacking energy: -263.151 Base-Backbone interact. energy: -0.464 local terms energy: -251.729768 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -71.986 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -789.549852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.549852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.549852 (E_RNA) where: Base-Base interactions energy: -541.762 where: short stacking energy: -225.742 Base-Backbone interact. energy: 1.272 local terms energy: -249.059185 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -600.598011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598011 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.932 local terms energy: -231.288525 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -42.361 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -672.565549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.565549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.565549 (E_RNA) where: Base-Base interactions energy: -456.676 where: short stacking energy: -186.689 Base-Backbone interact. energy: -1.390 local terms energy: -214.499623 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -539.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703478 (E_RNA) where: Base-Base interactions energy: -346.017 where: short stacking energy: -156.211 Base-Backbone interact. energy: -2.464 local terms energy: -191.222482 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -339.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.455081 (E_RNA) where: Base-Base interactions energy: -173.359 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.200 local terms energy: -165.896384 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -229.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.336360 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.116 local terms energy: -136.339816 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -907.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.755162 (E_RNA) where: Base-Base interactions energy: -627.956 where: short stacking energy: -256.438 Base-Backbone interact. energy: -1.042 local terms energy: -278.757270 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -79.460 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -887.651125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.651125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.651125 (E_RNA) where: Base-Base interactions energy: -618.589 where: short stacking energy: -269.758 Base-Backbone interact. energy: -0.927 local terms energy: -268.135015 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -836.858710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.858710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.858710 (E_RNA) where: Base-Base interactions energy: -575.008 where: short stacking energy: -249.891 Base-Backbone interact. energy: -1.841 local terms energy: -260.009284 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -72.930 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -792.487650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.487650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.487650 (E_RNA) where: Base-Base interactions energy: -542.417 where: short stacking energy: -243.226 Base-Backbone interact. energy: -0.210 local terms energy: -249.860309 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -71.470 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -749.126711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.126711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.126711 (E_RNA) where: Base-Base interactions energy: -503.988 where: short stacking energy: -227.955 Base-Backbone interact. energy: 0.508 local terms energy: -245.646106 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -57.888 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -704.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.028919 (E_RNA) where: Base-Base interactions energy: -482.716 where: short stacking energy: -213.585 Base-Backbone interact. energy: -1.771 local terms energy: -219.542091 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.147244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147244 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -189.133 Base-Backbone interact. energy: -0.689 local terms energy: -213.917858 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -539.553717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553717 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -145.969 Base-Backbone interact. energy: -2.217 local terms energy: -179.148178 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -303.905445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.905445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905445 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -81.695 Base-Backbone interact. energy: -1.119 local terms energy: -164.350401 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -2.834 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -229.309037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.309037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.309037 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -54.243 Base-Backbone interact. energy: -1.447 local terms energy: -139.697036 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: 3.159 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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -899.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.499781 (E_RNA) where: Base-Base interactions energy: -627.547 where: short stacking energy: -266.862 Base-Backbone interact. energy: -0.029 local terms energy: -271.922873 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -77.589 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -884.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.803544 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -265.881 Base-Backbone interact. energy: -0.923 local terms energy: -289.802084 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -80.591 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -805.633021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.633021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.633021 (E_RNA) where: Base-Base interactions energy: -552.424 where: short stacking energy: -254.801 Base-Backbone interact. energy: -2.778 local terms energy: -250.430713 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -821.325215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.325215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.325215 (E_RNA) where: Base-Base interactions energy: -551.736 where: short stacking energy: -241.367 Base-Backbone interact. energy: -1.707 local terms energy: -267.882507 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -69.925 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -767.572299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.572299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.572299 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -234.667 Base-Backbone interact. energy: -0.222 local terms energy: -233.894223 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -712.515997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.515997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.515997 (E_RNA) where: Base-Base interactions energy: -478.209 where: short stacking energy: -181.214 Base-Backbone interact. energy: -4.002 local terms energy: -230.305594 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -599.881198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881198 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -174.299 Base-Backbone interact. energy: 0.759 local terms energy: -199.003067 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -536.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.354157 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.308 local terms energy: -178.037461 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -244.675148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.675148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.675148 (E_RNA) where: Base-Base interactions energy: -97.292 where: short stacking energy: -84.799 Base-Backbone interact. energy: 0.719 local terms energy: -148.101952 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -280.859037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.859037 (E_RNA) where: Base-Base interactions energy: -157.656 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.475 local terms energy: -122.727851 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: 5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -919.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.691992 (E_RNA) where: Base-Base interactions energy: -638.673 where: short stacking energy: -276.389 Base-Backbone interact. energy: -1.016 local terms energy: -280.003549 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -884.589947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.589947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.589947 (E_RNA) where: Base-Base interactions energy: -615.349 where: short stacking energy: -251.242 Base-Backbone interact. energy: -0.866 local terms energy: -268.375283 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -833.205731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.205731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.205731 (E_RNA) where: Base-Base interactions energy: -557.096 where: short stacking energy: -241.221 Base-Backbone interact. energy: -1.234 local terms energy: -274.876514 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -798.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840791 (E_RNA) where: Base-Base interactions energy: -552.699 where: short stacking energy: -236.953 Base-Backbone interact. energy: -2.570 local terms energy: -243.571886 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -59.865 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -759.726353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.726353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.726353 (E_RNA) where: Base-Base interactions energy: -538.152 where: short stacking energy: -235.373 Base-Backbone interact. energy: -1.185 local terms energy: -220.389989 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -60.033 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -713.161176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.161176 (E_RNA) where: Base-Base interactions energy: -475.553 where: short stacking energy: -209.321 Base-Backbone interact. energy: -1.928 local terms energy: -235.680209 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -54.428 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -569.136419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136419 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.361 local terms energy: -193.770104 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -35.978 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -511.290599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290599 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -136.413 Base-Backbone interact. energy: -1.159 local terms energy: -187.126136 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -16.711 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: 331 Temperature: 1.300000 Total energy: -228.540273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.540273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.540273 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.156 local terms energy: -143.943880 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: 12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -289.687575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.687575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687575 (E_RNA) where: Base-Base interactions energy: -120.636 where: short stacking energy: -64.951 Base-Backbone interact. energy: -1.454 local terms energy: -167.596894 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -903.398018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.398018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.398018 (E_RNA) where: Base-Base interactions energy: -633.382 where: short stacking energy: -270.208 Base-Backbone interact. energy: -0.688 local terms energy: -269.328291 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -889.571268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.571268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.571268 (E_RNA) where: Base-Base interactions energy: -627.449 where: short stacking energy: -270.124 Base-Backbone interact. energy: -1.992 local terms energy: -260.130368 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -839.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.650780 (E_RNA) where: Base-Base interactions energy: -581.109 where: short stacking energy: -254.586 Base-Backbone interact. energy: 0.675 local terms energy: -259.216799 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -77.817 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -821.120643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.120643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.120643 (E_RNA) where: Base-Base interactions energy: -564.321 where: short stacking energy: -257.262 Base-Backbone interact. energy: 1.027 local terms energy: -257.826869 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -69.863 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: 332 Temperature: 1.100000 Total energy: -756.659017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.659017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.659017 (E_RNA) where: Base-Base interactions energy: -515.594 where: short stacking energy: -228.181 Base-Backbone interact. energy: -0.354 local terms energy: -240.711232 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -753.924301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.924301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.924301 (E_RNA) where: Base-Base interactions energy: -525.201 where: short stacking energy: -220.728 Base-Backbone interact. energy: 0.871 local terms energy: -229.593979 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -60.943 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -583.809287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809287 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -171.914 Base-Backbone interact. energy: 2.651 local terms energy: -215.664705 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -24.938 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -533.020592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020592 (E_RNA) where: Base-Base interactions energy: -325.875 where: short stacking energy: -156.593 Base-Backbone interact. energy: -1.504 local terms energy: -205.641769 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -314.172366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.172366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.172366 (E_RNA) where: Base-Base interactions energy: -165.141 where: short stacking energy: -84.374 Base-Backbone interact. energy: -3.117 local terms energy: -145.914311 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -237.656895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.656895 (E_RNA) where: Base-Base interactions energy: -90.861 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.734 local terms energy: -146.062003 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -902.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.157749 (E_RNA) where: Base-Base interactions energy: -620.372 where: short stacking energy: -272.379 Base-Backbone interact. energy: -0.529 local terms energy: -281.256191 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -892.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.851684 (E_RNA) where: Base-Base interactions energy: -615.406 where: short stacking energy: -282.809 Base-Backbone interact. energy: 0.291 local terms energy: -277.737267 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -847.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.000661 (E_RNA) where: Base-Base interactions energy: -588.565 where: short stacking energy: -237.687 Base-Backbone interact. energy: -0.853 local terms energy: -257.582586 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -70.384 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -828.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.152565 (E_RNA) where: Base-Base interactions energy: -563.341 where: short stacking energy: -255.310 Base-Backbone interact. energy: -1.272 local terms energy: -263.539567 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -736.698677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.698677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.698677 (E_RNA) where: Base-Base interactions energy: -501.587 where: short stacking energy: -219.023 Base-Backbone interact. energy: -2.435 local terms energy: -232.677035 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -62.011 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -710.658326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.658326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.658326 (E_RNA) where: Base-Base interactions energy: -471.772 where: short stacking energy: -203.488 Base-Backbone interact. energy: -0.448 local terms energy: -238.438661 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -587.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377997 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -179.347 Base-Backbone interact. energy: 1.649 local terms energy: -211.786393 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -41.763 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: 333 Temperature: 1.250000 Total energy: -498.755590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.755590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.755590 (E_RNA) where: Base-Base interactions energy: -313.184 where: short stacking energy: -151.467 Base-Backbone interact. energy: -1.734 local terms energy: -183.838018 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -311.200307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200307 (E_RNA) where: Base-Base interactions energy: -161.152 where: short stacking energy: -94.805 Base-Backbone interact. energy: 0.740 local terms energy: -150.788383 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -220.983139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.983139 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.110 local terms energy: -145.468868 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: 10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -915.609006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.609006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.609006 (E_RNA) where: Base-Base interactions energy: -626.551 where: short stacking energy: -277.497 Base-Backbone interact. energy: -1.630 local terms energy: -287.428478 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -897.962599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.962599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.962599 (E_RNA) where: Base-Base interactions energy: -622.310 where: short stacking energy: -275.310 Base-Backbone interact. energy: -0.721 local terms energy: -274.931806 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -81.961 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: 334 Temperature: 1.000000 Total energy: -856.373679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.373679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.373679 (E_RNA) where: Base-Base interactions energy: -586.503 where: short stacking energy: -263.090 Base-Backbone interact. energy: -1.099 local terms energy: -268.772043 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -36.019 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -815.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.210024 (E_RNA) where: Base-Base interactions energy: -557.331 where: short stacking energy: -240.831 Base-Backbone interact. energy: -1.512 local terms energy: -256.367275 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -72.151 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: 334 Temperature: 1.100000 Total energy: -759.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.505732 (E_RNA) where: Base-Base interactions energy: -523.917 where: short stacking energy: -236.023 Base-Backbone interact. energy: -0.941 local terms energy: -234.647018 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -714.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.874745 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -221.775 Base-Backbone interact. energy: -0.810 local terms energy: -224.801770 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -591.369801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369801 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -182.092 Base-Backbone interact. energy: -1.183 local terms energy: -198.587606 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -512.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.793907 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -154.731 Base-Backbone interact. energy: -1.138 local terms energy: -169.731269 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -336.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980896 (E_RNA) where: Base-Base interactions energy: -162.553 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.464 local terms energy: -173.963544 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -244.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.297510 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -76.167 Base-Backbone interact. energy: 2.461 local terms energy: -137.307441 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -918.344814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.344814 (E_RNA) where: Base-Base interactions energy: -632.832 where: short stacking energy: -275.748 Base-Backbone interact. energy: -1.007 local terms energy: -284.506181 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -900.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.694425 (E_RNA) where: Base-Base interactions energy: -614.671 where: short stacking energy: -269.296 Base-Backbone interact. energy: -1.180 local terms energy: -284.843457 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -846.949091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.949091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.949091 (E_RNA) where: Base-Base interactions energy: -580.007 where: short stacking energy: -258.377 Base-Backbone interact. energy: 0.440 local terms energy: -267.382077 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -74.963 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: 335 Temperature: 1.050000 Total energy: -829.421385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.421385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.421385 (E_RNA) where: Base-Base interactions energy: -570.123 where: short stacking energy: -259.560 Base-Backbone interact. energy: -2.590 local terms energy: -256.708829 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -74.158 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -776.582576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.582576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.582576 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -210.959 Base-Backbone interact. energy: -1.885 local terms energy: -234.633531 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -37.051 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -742.849552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.849552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.849552 (E_RNA) where: Base-Base interactions energy: -503.952 where: short stacking energy: -225.223 Base-Backbone interact. energy: -0.739 local terms energy: -238.157997 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -63.117 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -550.634623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634623 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -165.295 Base-Backbone interact. energy: -1.806 local terms energy: -197.478397 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -499.488181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.488181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488181 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -166.784 Base-Backbone interact. energy: 0.438 local terms energy: -172.932041 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -26.653 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -373.754469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754469 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -96.564 Base-Backbone interact. energy: 0.298 local terms energy: -187.047903 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -252.591893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.591893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.591893 (E_RNA) where: Base-Base interactions energy: -100.284 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.629 local terms energy: -151.679528 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -922.246845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.246845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.246845 (E_RNA) where: Base-Base interactions energy: -639.450 where: short stacking energy: -283.707 Base-Backbone interact. energy: -0.944 local terms energy: -281.852096 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -81.413 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -868.838808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.838808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.838808 (E_RNA) where: Base-Base interactions energy: -593.229 where: short stacking energy: -260.439 Base-Backbone interact. energy: -0.515 local terms energy: -275.094922 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -73.054 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -871.189066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.189066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.189066 (E_RNA) where: Base-Base interactions energy: -592.404 where: short stacking energy: -266.965 Base-Backbone interact. energy: -2.200 local terms energy: -276.585343 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -80.635 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: 336 Temperature: 1.050000 Total energy: -844.007930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.007930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.007930 (E_RNA) where: Base-Base interactions energy: -579.726 where: short stacking energy: -261.303 Base-Backbone interact. energy: 0.266 local terms energy: -264.548176 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -729.892361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.892361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.892361 (E_RNA) where: Base-Base interactions energy: -492.662 where: short stacking energy: -223.246 Base-Backbone interact. energy: -1.967 local terms energy: -235.263752 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -62.225 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: 336 Temperature: 1.150000 Total energy: -741.749091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.749091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.749091 (E_RNA) where: Base-Base interactions energy: -510.847 where: short stacking energy: -212.869 Base-Backbone interact. energy: -1.908 local terms energy: -228.994191 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.609243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609243 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.157 local terms energy: -210.989318 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -508.672791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.672791 (E_RNA) where: Base-Base interactions energy: -319.047 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.717 local terms energy: -188.909366 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -24.367 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -313.566083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.566083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.566083 (E_RNA) where: Base-Base interactions energy: -135.657 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.775 local terms energy: -177.134163 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -224.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133374 (E_RNA) where: Base-Base interactions energy: -81.589 where: short stacking energy: -59.669 Base-Backbone interact. energy: 0.492 local terms energy: -143.036074 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -920.158443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.158443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.158443 (E_RNA) where: Base-Base interactions energy: -622.668 where: short stacking energy: -263.419 Base-Backbone interact. energy: -2.670 local terms energy: -294.820414 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -74.103 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -889.631205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.631205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.631205 (E_RNA) where: Base-Base interactions energy: -614.721 where: short stacking energy: -270.189 Base-Backbone interact. energy: -0.860 local terms energy: -274.050935 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -846.149022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.149022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.149022 (E_RNA) where: Base-Base interactions energy: -584.491 where: short stacking energy: -247.802 Base-Backbone interact. energy: 0.746 local terms energy: -262.403405 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -77.171 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: 337 Temperature: 1.050000 Total energy: -830.261031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.261031 (E_RNA) where: Base-Base interactions energy: -584.930 where: short stacking energy: -238.673 Base-Backbone interact. energy: -1.076 local terms energy: -244.255006 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -734.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.659457 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.210 local terms energy: -230.075997 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -707.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.260297 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -205.017 Base-Backbone interact. energy: -1.227 local terms energy: -225.215059 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -53.335 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -596.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597184 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -185.859 Base-Backbone interact. energy: 0.021 local terms energy: -210.987565 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -512.504563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504563 (E_RNA) where: Base-Base interactions energy: -319.967 where: short stacking energy: -158.834 Base-Backbone interact. energy: -2.494 local terms energy: -190.042965 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -38.342 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -332.325134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.325134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.325134 (E_RNA) where: Base-Base interactions energy: -159.279 where: short stacking energy: -107.058 Base-Backbone interact. energy: 0.595 local terms energy: -173.640896 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -240.705489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.705489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.705489 (E_RNA) where: Base-Base interactions energy: -81.842 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.499 local terms energy: -158.364152 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: 4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -916.615379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.615379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.615379 (E_RNA) where: Base-Base interactions energy: -624.410 where: short stacking energy: -275.824 Base-Backbone interact. energy: -0.785 local terms energy: -291.419954 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -893.186642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.186642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.186642 (E_RNA) where: Base-Base interactions energy: -611.700 where: short stacking energy: -257.256 Base-Backbone interact. energy: -1.043 local terms energy: -280.443938 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -76.259 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -853.405897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.405897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.405897 (E_RNA) where: Base-Base interactions energy: -575.214 where: short stacking energy: -261.354 Base-Backbone interact. energy: -2.352 local terms energy: -275.840071 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -821.288429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.288429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.288429 (E_RNA) where: Base-Base interactions energy: -579.327 where: short stacking energy: -232.953 Base-Backbone interact. energy: -2.866 local terms energy: -239.096167 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -39.185 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -738.583573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.583573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.583573 (E_RNA) where: Base-Base interactions energy: -514.382 where: short stacking energy: -224.730 Base-Backbone interact. energy: -0.312 local terms energy: -223.889587 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -725.450499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.450499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.450499 (E_RNA) where: Base-Base interactions energy: -488.149 where: short stacking energy: -191.057 Base-Backbone interact. energy: -0.633 local terms energy: -236.668678 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -508.958073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.958073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958073 (E_RNA) where: Base-Base interactions energy: -319.932 where: short stacking energy: -149.392 Base-Backbone interact. energy: -2.288 local terms energy: -186.737984 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -548.005042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005042 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.866 local terms energy: -198.661758 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -38.264 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -323.377773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.377773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.377773 (E_RNA) where: Base-Base interactions energy: -163.824 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.290 local terms energy: -159.263665 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -10.686 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -224.641018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641018 (E_RNA) where: Base-Base interactions energy: -93.412 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.485 local terms energy: -130.743436 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: 7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -931.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.312009 (E_RNA) where: Base-Base interactions energy: -641.960 where: short stacking energy: -284.482 Base-Backbone interact. energy: -2.643 local terms energy: -286.708922 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -77.470 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -889.403189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.403189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.403189 (E_RNA) where: Base-Base interactions energy: -614.705 where: short stacking energy: -265.154 Base-Backbone interact. energy: -1.171 local terms energy: -273.527041 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -85.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -831.974369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.974369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.974369 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -250.816 Base-Backbone interact. energy: 0.880 local terms energy: -263.053914 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -819.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.248961 (E_RNA) where: Base-Base interactions energy: -561.984 where: short stacking energy: -255.055 Base-Backbone interact. energy: 3.144 local terms energy: -260.408463 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -743.433538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.433538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.433538 (E_RNA) where: Base-Base interactions energy: -493.826 where: short stacking energy: -244.868 Base-Backbone interact. energy: -1.233 local terms energy: -248.374017 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -69.045 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -701.619784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.619784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.619784 (E_RNA) where: Base-Base interactions energy: -468.618 where: short stacking energy: -195.800 Base-Backbone interact. energy: -1.060 local terms energy: -231.941243 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -53.666 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: 339 Temperature: 1.200000 Total energy: -541.137844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137844 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.210 local terms energy: -204.466949 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -542.683974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683974 (E_RNA) where: Base-Base interactions energy: -343.678 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.345 local terms energy: -198.661450 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -26.581 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -386.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.064469 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.800 local terms energy: -183.434208 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -225.875551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.875551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.875551 (E_RNA) where: Base-Base interactions energy: -86.286 where: short stacking energy: -79.168 Base-Backbone interact. energy: -1.128 local terms energy: -138.461573 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -16.047 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -925.081343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.081343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.081343 (E_RNA) where: Base-Base interactions energy: -647.598 where: short stacking energy: -269.613 Base-Backbone interact. energy: 0.534 local terms energy: -278.017037 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -77.899 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -886.193869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.193869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.193869 (E_RNA) where: Base-Base interactions energy: -613.233 where: short stacking energy: -266.735 Base-Backbone interact. energy: -0.182 local terms energy: -272.779414 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -844.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.695427 (E_RNA) where: Base-Base interactions energy: -566.857 where: short stacking energy: -246.182 Base-Backbone interact. energy: -1.014 local terms energy: -276.824001 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -75.387 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -816.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.276735 (E_RNA) where: Base-Base interactions energy: -559.378 where: short stacking energy: -245.056 Base-Backbone interact. energy: -0.597 local terms energy: -256.302038 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -748.062435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.062435 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -226.992 Base-Backbone interact. energy: -1.420 local terms energy: -239.210602 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -66.361 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -716.751834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.751834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.751834 (E_RNA) where: Base-Base interactions energy: -484.887 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.232 local terms energy: -230.632643 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -608.767710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767710 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -176.277 Base-Backbone interact. energy: -1.403 local terms energy: -213.171005 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -505.832406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832406 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.345 local terms energy: -196.999634 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -34.903 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -397.714416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.714416 (E_RNA) where: Base-Base interactions energy: -231.308 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.375 local terms energy: -166.031350 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -241.408721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.408721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408721 (E_RNA) where: Base-Base interactions energy: -86.078 where: short stacking energy: -80.442 Base-Backbone interact. energy: 0.586 local terms energy: -155.917442 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -0.370 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -929.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.002851 (E_RNA) where: Base-Base interactions energy: -640.032 where: short stacking energy: -259.589 Base-Backbone interact. energy: -0.820 local terms energy: -288.150922 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -903.674564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.674564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.674564 (E_RNA) where: Base-Base interactions energy: -619.892 where: short stacking energy: -271.240 Base-Backbone interact. energy: -0.550 local terms energy: -283.231903 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -73.217 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: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -846.538640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.538640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.538640 (E_RNA) where: Base-Base interactions energy: -580.666 where: short stacking energy: -256.379 Base-Backbone interact. energy: -2.294 local terms energy: -263.578125 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -838.858010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.858010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.858010 (E_RNA) where: Base-Base interactions energy: -556.237 where: short stacking energy: -248.593 Base-Backbone interact. energy: -1.285 local terms energy: -281.335720 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -783.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.033519 (E_RNA) where: Base-Base interactions energy: -523.558 where: short stacking energy: -245.076 Base-Backbone interact. energy: -1.202 local terms energy: -258.273396 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -71.077 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -728.301905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.301905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.301905 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -209.814 Base-Backbone interact. energy: -0.704 local terms energy: -228.559240 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -619.372738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.372738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372738 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -167.168 Base-Backbone interact. energy: -1.579 local terms energy: -224.467705 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -524.256898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.256898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256898 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -153.856 Base-Backbone interact. energy: -3.387 local terms energy: -184.406538 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -421.635123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.635123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635123 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.000 local terms energy: -170.299792 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -267.698644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.698644 (E_RNA) where: Base-Base interactions energy: -124.535 where: short stacking energy: -73.394 Base-Backbone interact. energy: 0.927 local terms energy: -144.090170 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: 8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -919.964557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.964557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.964557 (E_RNA) where: Base-Base interactions energy: -656.423 where: short stacking energy: -273.385 Base-Backbone interact. energy: -0.625 local terms energy: -262.916888 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -890.878204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.878204 (E_RNA) where: Base-Base interactions energy: -610.644 where: short stacking energy: -257.683 Base-Backbone interact. energy: 1.475 local terms energy: -281.708677 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -861.558950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.558950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.558950 (E_RNA) where: Base-Base interactions energy: -584.838 where: short stacking energy: -255.349 Base-Backbone interact. energy: 1.463 local terms energy: -278.184011 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -77.360 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -808.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.824346 (E_RNA) where: Base-Base interactions energy: -566.287 where: short stacking energy: -240.276 Base-Backbone interact. energy: -1.718 local terms energy: -240.819452 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -776.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.346713 (E_RNA) where: Base-Base interactions energy: -536.645 where: short stacking energy: -232.397 Base-Backbone interact. energy: 2.204 local terms energy: -241.905086 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -746.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.642567 (E_RNA) where: Base-Base interactions energy: -507.810 where: short stacking energy: -229.831 Base-Backbone interact. energy: -0.124 local terms energy: -238.709213 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -500.010111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010111 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -129.705 Base-Backbone interact. energy: -3.075 local terms energy: -195.065854 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -31.222 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -592.648526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648526 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.925 local terms energy: -194.716159 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -32.699 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: 342 Temperature: 1.300000 Total energy: -482.425868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.425868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.425868 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -141.940 Base-Backbone interact. energy: 0.857 local terms energy: -181.061651 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -230.563442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563442 (E_RNA) where: Base-Base interactions energy: -82.803 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.253 local terms energy: -147.507839 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: 8.911 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -913.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.864992 (E_RNA) where: Base-Base interactions energy: -636.790 where: short stacking energy: -263.847 Base-Backbone interact. energy: -2.719 local terms energy: -274.355177 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -79.388 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -901.258704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.258704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.258704 (E_RNA) where: Base-Base interactions energy: -609.353 where: short stacking energy: -270.500 Base-Backbone interact. energy: -0.536 local terms energy: -291.370059 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -83.089 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -846.853238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.853238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.853238 (E_RNA) where: Base-Base interactions energy: -588.871 where: short stacking energy: -260.834 Base-Backbone interact. energy: -1.853 local terms energy: -256.129394 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -74.305 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -802.042194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.042194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.042194 (E_RNA) where: Base-Base interactions energy: -537.383 where: short stacking energy: -227.490 Base-Backbone interact. energy: -2.882 local terms energy: -261.776555 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -43.377 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -789.071325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.071325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.071325 (E_RNA) where: Base-Base interactions energy: -541.835 where: short stacking energy: -252.948 Base-Backbone interact. energy: -0.864 local terms energy: -246.371943 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -74.489 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -712.692858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.692858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.692858 (E_RNA) where: Base-Base interactions energy: -475.551 where: short stacking energy: -207.991 Base-Backbone interact. energy: -0.283 local terms energy: -236.858524 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -62.973 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -489.632158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632158 (E_RNA) where: Base-Base interactions energy: -313.105 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.620 local terms energy: -175.907624 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -537.453214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453214 (E_RNA) where: Base-Base interactions energy: -322.429 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.647 local terms energy: -214.376768 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -31.840 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -509.599568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599568 (E_RNA) where: Base-Base interactions energy: -346.908 where: short stacking energy: -159.447 Base-Backbone interact. energy: -2.331 local terms energy: -160.360928 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -24.713 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -227.321139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.321139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.321139 (E_RNA) where: Base-Base interactions energy: -72.248 where: short stacking energy: -58.321 Base-Backbone interact. energy: 0.319 local terms energy: -155.391547 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -911.467191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.467191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.467191 (E_RNA) where: Base-Base interactions energy: -627.102 where: short stacking energy: -266.333 Base-Backbone interact. energy: -3.901 local terms energy: -280.464269 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -78.431 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -887.774903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.774903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.774903 (E_RNA) where: Base-Base interactions energy: -613.484 where: short stacking energy: -258.357 Base-Backbone interact. energy: -1.924 local terms energy: -272.367800 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -81.777 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: 344 Temperature: 1.000000 Total energy: -830.018092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.018092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.018092 (E_RNA) where: Base-Base interactions energy: -575.679 where: short stacking energy: -243.378 Base-Backbone interact. energy: -0.739 local terms energy: -253.600656 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -69.262 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -774.540427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.540427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.540427 (E_RNA) where: Base-Base interactions energy: -542.182 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.611 local terms energy: -231.746719 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -781.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.223170 (E_RNA) where: Base-Base interactions energy: -537.638 where: short stacking energy: -235.217 Base-Backbone interact. energy: -1.015 local terms energy: -242.569861 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -69.328 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -747.939389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.939389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.939389 (E_RNA) where: Base-Base interactions energy: -493.106 where: short stacking energy: -225.410 Base-Backbone interact. energy: -1.438 local terms energy: -253.394781 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -483.620467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.620467 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.810 local terms energy: -192.241261 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -411.849814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.849814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.849814 (E_RNA) where: Base-Base interactions energy: -248.838 where: short stacking energy: -111.543 Base-Backbone interact. energy: -1.685 local terms energy: -161.326940 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -19.056 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -499.000810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.000810 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -147.774 Base-Backbone interact. energy: -1.203 local terms energy: -181.952551 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -21.867 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -275.497337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.497337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.497337 (E_RNA) where: Base-Base interactions energy: -134.116 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.712 local terms energy: -140.670128 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -907.198093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.198093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.198093 (E_RNA) where: Base-Base interactions energy: -637.802 where: short stacking energy: -259.995 Base-Backbone interact. energy: -0.584 local terms energy: -268.812158 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -74.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -881.096928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.096928 (E_RNA) where: Base-Base interactions energy: -601.325 where: short stacking energy: -246.609 Base-Backbone interact. energy: -1.610 local terms energy: -278.162409 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -75.098 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: 345 Temperature: 1.000000 Total energy: -821.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.680049 (E_RNA) where: Base-Base interactions energy: -566.102 where: short stacking energy: -235.717 Base-Backbone interact. energy: -0.575 local terms energy: -255.002499 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -768.604050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.604050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.604050 (E_RNA) where: Base-Base interactions energy: -533.233 where: short stacking energy: -218.355 Base-Backbone interact. energy: -2.865 local terms energy: -232.505738 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -56.632 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -776.396281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.396281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.396281 (E_RNA) where: Base-Base interactions energy: -544.215 where: short stacking energy: -233.804 Base-Backbone interact. energy: -1.106 local terms energy: -231.075490 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -682.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.014208 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -199.349 Base-Backbone interact. energy: -0.437 local terms energy: -219.501996 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -55.471 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -494.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251086 (E_RNA) where: Base-Base interactions energy: -312.347 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.554 local terms energy: -181.350343 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -505.609061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.609061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.609061 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.230 local terms energy: -179.826738 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -410.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.954711 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.896 local terms energy: -163.213960 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -226.190439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.190439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.190439 (E_RNA) where: Base-Base interactions energy: -90.423 where: short stacking energy: -66.752 Base-Backbone interact. energy: 1.416 local terms energy: -137.183070 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: 9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -897.458803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.458803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.458803 (E_RNA) where: Base-Base interactions energy: -625.532 where: short stacking energy: -265.577 Base-Backbone interact. energy: -2.719 local terms energy: -269.207129 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -874.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.306331 (E_RNA) where: Base-Base interactions energy: -602.601 where: short stacking energy: -269.707 Base-Backbone interact. energy: 0.507 local terms energy: -272.212940 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -829.960457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.960457 (E_RNA) where: Base-Base interactions energy: -582.584 where: short stacking energy: -229.817 Base-Backbone interact. energy: 1.290 local terms energy: -248.665899 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -794.798755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.798755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.798755 (E_RNA) where: Base-Base interactions energy: -549.850 where: short stacking energy: -220.542 Base-Backbone interact. energy: -2.899 local terms energy: -242.050316 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -775.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.442618 (E_RNA) where: Base-Base interactions energy: -530.193 where: short stacking energy: -232.972 Base-Backbone interact. energy: -0.906 local terms energy: -244.343139 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -65.402 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -702.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.774420 (E_RNA) where: Base-Base interactions energy: -475.616 where: short stacking energy: -214.004 Base-Backbone interact. energy: 2.183 local terms energy: -229.340718 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -514.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965213 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -161.660 Base-Backbone interact. energy: 1.077 local terms energy: -195.824798 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -530.108841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108841 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -148.254 Base-Backbone interact. energy: -1.301 local terms energy: -197.596900 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -28.370 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -395.570030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.570030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570030 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -112.778 Base-Backbone interact. energy: 1.069 local terms energy: -153.175430 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -233.256013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.256013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.256013 (E_RNA) where: Base-Base interactions energy: -85.662 where: short stacking energy: -66.830 Base-Backbone interact. energy: -1.151 local terms energy: -146.442747 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: 6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -902.493236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.493236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.493236 (E_RNA) where: Base-Base interactions energy: -619.209 where: short stacking energy: -266.140 Base-Backbone interact. energy: -0.417 local terms energy: -282.867315 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -860.441226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.441226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.441226 (E_RNA) where: Base-Base interactions energy: -611.167 where: short stacking energy: -249.037 Base-Backbone interact. energy: -2.460 local terms energy: -246.814433 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -63.256 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -859.020102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.020102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.020102 (E_RNA) where: Base-Base interactions energy: -596.572 where: short stacking energy: -246.280 Base-Backbone interact. energy: -1.850 local terms energy: -260.597663 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -804.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.624762 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -240.838 Base-Backbone interact. energy: -0.699 local terms energy: -252.318696 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -761.310350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.310350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.310350 (E_RNA) where: Base-Base interactions energy: -530.588 where: short stacking energy: -222.043 Base-Backbone interact. energy: -0.539 local terms energy: -230.183431 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -59.390 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -701.345705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.345705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.345705 (E_RNA) where: Base-Base interactions energy: -467.460 where: short stacking energy: -199.406 Base-Backbone interact. energy: -1.962 local terms energy: -231.923379 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -50.409 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -527.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397451 (E_RNA) where: Base-Base interactions energy: -341.340 where: short stacking energy: -165.963 Base-Backbone interact. energy: 1.393 local terms energy: -187.450318 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -530.721938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.721938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721938 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -149.694 Base-Backbone interact. energy: 2.783 local terms energy: -188.678333 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -421.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.420264 (E_RNA) where: Base-Base interactions energy: -228.175 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.600 local terms energy: -192.645697 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -291.859624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.859624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859624 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -65.656 Base-Backbone interact. energy: 6.018 local terms energy: -166.179557 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: 4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -910.637982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.637982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.637982 (E_RNA) where: Base-Base interactions energy: -632.366 where: short stacking energy: -260.398 Base-Backbone interact. energy: -2.524 local terms energy: -275.747845 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -69.416 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -826.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.928036 (E_RNA) where: Base-Base interactions energy: -558.693 where: short stacking energy: -240.635 Base-Backbone interact. energy: 0.232 local terms energy: -268.466920 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -853.250922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.250922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.250922 (E_RNA) where: Base-Base interactions energy: -592.460 where: short stacking energy: -257.797 Base-Backbone interact. energy: -1.426 local terms energy: -259.364675 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -74.576 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -769.144804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.144804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.144804 (E_RNA) where: Base-Base interactions energy: -523.038 where: short stacking energy: -235.973 Base-Backbone interact. energy: -0.553 local terms energy: -245.554200 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -63.339 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -748.989156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989156 (E_RNA) where: Base-Base interactions energy: -505.020 where: short stacking energy: -221.595 Base-Backbone interact. energy: -0.398 local terms energy: -243.570979 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -60.971 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -688.292656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.292656 (E_RNA) where: Base-Base interactions energy: -461.383 where: short stacking energy: -213.734 Base-Backbone interact. energy: -0.753 local terms energy: -226.156369 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -540.011762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011762 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -165.269 Base-Backbone interact. energy: -1.631 local terms energy: -187.915628 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -503.170063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.170063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.170063 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -148.997 Base-Backbone interact. energy: 4.844 local terms energy: -200.045946 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -31.393 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -481.430380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430380 (E_RNA) where: Base-Base interactions energy: -309.455 where: short stacking energy: -147.514 Base-Backbone interact. energy: 1.191 local terms energy: -173.166386 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -31.856 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: 348 Temperature: 1.350000 Total energy: -287.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.788361 (E_RNA) where: Base-Base interactions energy: -146.989 where: short stacking energy: -97.870 Base-Backbone interact. energy: 0.154 local terms energy: -140.952577 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -910.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.343167 (E_RNA) where: Base-Base interactions energy: -630.600 where: short stacking energy: -253.888 Base-Backbone interact. energy: -3.219 local terms energy: -276.523382 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -73.547 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -875.144062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.144062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.144062 (E_RNA) where: Base-Base interactions energy: -596.672 where: short stacking energy: -254.164 Base-Backbone interact. energy: -1.103 local terms energy: -277.369077 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -823.144909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.144909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.144909 (E_RNA) where: Base-Base interactions energy: -571.031 where: short stacking energy: -249.385 Base-Backbone interact. energy: 0.080 local terms energy: -252.194412 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -765.625669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.625669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.625669 (E_RNA) where: Base-Base interactions energy: -531.181 where: short stacking energy: -213.738 Base-Backbone interact. energy: -0.936 local terms energy: -233.508818 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -29.453 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -792.883301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.883301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.883301 (E_RNA) where: Base-Base interactions energy: -542.825 where: short stacking energy: -239.892 Base-Backbone interact. energy: -0.830 local terms energy: -249.227873 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -72.484 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -662.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.435479 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -198.439 Base-Backbone interact. energy: -1.731 local terms energy: -236.859968 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -52.615 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -564.405994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405994 (E_RNA) where: Base-Base interactions energy: -358.482 where: short stacking energy: -162.157 Base-Backbone interact. energy: -1.502 local terms energy: -204.421682 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -34.683 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: 349 Temperature: 1.250000 Total energy: -499.052875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052875 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.071 local terms energy: -170.540894 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -440.600501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.600501 (E_RNA) where: Base-Base interactions energy: -257.398 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.547 local terms energy: -182.655617 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -320.394070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.394070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.394070 (E_RNA) where: Base-Base interactions energy: -157.358 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.323 local terms energy: -162.712706 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -11.766 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -912.819987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.819987 (E_RNA) where: Base-Base interactions energy: -650.591 where: short stacking energy: -271.693 Base-Backbone interact. energy: -2.076 local terms energy: -260.153248 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -76.690 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -883.134496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.134496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.134496 (E_RNA) where: Base-Base interactions energy: -622.347 where: short stacking energy: -285.749 Base-Backbone interact. energy: -1.126 local terms energy: -259.661590 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -821.610884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.610884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.610884 (E_RNA) where: Base-Base interactions energy: -562.673 where: short stacking energy: -240.618 Base-Backbone interact. energy: -1.225 local terms energy: -257.713061 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -778.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.035294 (E_RNA) where: Base-Base interactions energy: -537.386 where: short stacking energy: -239.038 Base-Backbone interact. energy: -1.368 local terms energy: -239.282085 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -770.594571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.594571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.594571 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -236.316 Base-Backbone interact. energy: -1.178 local terms energy: -240.731162 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -667.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.704559 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -194.398 Base-Backbone interact. energy: 0.695 local terms energy: -223.629071 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -56.349 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -576.840145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840145 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -175.374 Base-Backbone interact. energy: -1.219 local terms energy: -202.210447 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.913377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913377 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.538 local terms energy: -180.758572 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -27.539 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -446.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.784152 (E_RNA) where: Base-Base interactions energy: -279.402 where: short stacking energy: -151.128 Base-Backbone interact. energy: -1.676 local terms energy: -165.706074 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -317.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698116 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.273 local terms energy: -163.614585 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -907.074617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.074617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.074617 (E_RNA) where: Base-Base interactions energy: -626.375 where: short stacking energy: -257.534 Base-Backbone interact. energy: -1.655 local terms energy: -279.044003 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -72.892 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -889.814279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.814279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.814279 (E_RNA) where: Base-Base interactions energy: -619.342 where: short stacking energy: -262.730 Base-Backbone interact. energy: -0.092 local terms energy: -270.381161 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -865.105275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.105275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.105275 (E_RNA) where: Base-Base interactions energy: -597.295 where: short stacking energy: -267.448 Base-Backbone interact. energy: -2.145 local terms energy: -265.665676 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -80.277 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -775.809283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.809283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.809283 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -225.926 Base-Backbone interact. energy: -4.835 local terms energy: -241.752421 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -60.263 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -770.790833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.790833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.790833 (E_RNA) where: Base-Base interactions energy: -526.712 where: short stacking energy: -233.349 Base-Backbone interact. energy: -2.991 local terms energy: -241.088468 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -703.250232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.250232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250232 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -209.605 Base-Backbone interact. energy: -1.347 local terms energy: -239.500277 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -571.476419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.476419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476419 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -167.980 Base-Backbone interact. energy: 0.875 local terms energy: -202.591970 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -432.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.784956 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -127.240 Base-Backbone interact. energy: -0.055 local terms energy: -164.117147 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -474.341579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.341579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341579 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -124.252 Base-Backbone interact. energy: 0.345 local terms energy: -180.747186 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -291.970030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.970030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.970030 (E_RNA) where: Base-Base interactions energy: -149.317 where: short stacking energy: -80.378 Base-Backbone interact. energy: 0.022 local terms energy: -142.674983 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -917.516831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.516831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.516831 (E_RNA) where: Base-Base interactions energy: -624.042 where: short stacking energy: -280.764 Base-Backbone interact. energy: -0.534 local terms energy: -292.941151 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -87.373 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -897.097577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.097577 (E_RNA) where: Base-Base interactions energy: -622.406 where: short stacking energy: -255.692 Base-Backbone interact. energy: -0.926 local terms energy: -273.765209 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -843.755270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.755270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.755270 (E_RNA) where: Base-Base interactions energy: -579.657 where: short stacking energy: -258.779 Base-Backbone interact. energy: -2.291 local terms energy: -261.806756 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -768.073222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.073222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.073222 (E_RNA) where: Base-Base interactions energy: -515.042 where: short stacking energy: -236.204 Base-Backbone interact. energy: -0.673 local terms energy: -252.358030 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -751.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.705289 (E_RNA) where: Base-Base interactions energy: -513.404 where: short stacking energy: -228.654 Base-Backbone interact. energy: 1.053 local terms energy: -239.354771 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -62.504 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -735.180611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.180611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.180611 (E_RNA) where: Base-Base interactions energy: -500.697 where: short stacking energy: -216.718 Base-Backbone interact. energy: -1.265 local terms energy: -233.218222 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -66.520 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: 352 Temperature: 1.200000 Total energy: -592.028867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028867 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.713 local terms energy: -193.770307 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -35.854 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -490.384161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384161 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.488 local terms energy: -181.038186 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -486.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202817 (E_RNA) where: Base-Base interactions energy: -307.440 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.053 local terms energy: -178.710200 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -238.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583898 (E_RNA) where: Base-Base interactions energy: -82.196 where: short stacking energy: -73.016 Base-Backbone interact. energy: -2.070 local terms energy: -154.317713 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -900.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.545678 (E_RNA) where: Base-Base interactions energy: -607.780 where: short stacking energy: -255.788 Base-Backbone interact. energy: 0.216 local terms energy: -292.981571 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -892.329023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.329023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.329023 (E_RNA) where: Base-Base interactions energy: -608.196 where: short stacking energy: -259.518 Base-Backbone interact. energy: -0.254 local terms energy: -283.879454 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -852.694541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.694541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.694541 (E_RNA) where: Base-Base interactions energy: -580.433 where: short stacking energy: -248.427 Base-Backbone interact. energy: -0.928 local terms energy: -271.333779 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -797.997049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.997049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.997049 (E_RNA) where: Base-Base interactions energy: -528.195 where: short stacking energy: -247.297 Base-Backbone interact. energy: -1.610 local terms energy: -268.192022 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -781.033603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.033603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.033603 (E_RNA) where: Base-Base interactions energy: -527.354 where: short stacking energy: -244.039 Base-Backbone interact. energy: -2.933 local terms energy: -250.746296 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -71.520 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -696.572859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.572859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.572859 (E_RNA) where: Base-Base interactions energy: -465.303 where: short stacking energy: -203.407 Base-Backbone interact. energy: -1.594 local terms energy: -229.675965 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -59.922 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -620.568779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.568779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.568779 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -173.501 Base-Backbone interact. energy: -1.321 local terms energy: -211.623718 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -33.164 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -495.900412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.900412 (E_RNA) where: Base-Base interactions energy: -292.925 where: short stacking energy: -148.361 Base-Backbone interact. energy: 0.999 local terms energy: -203.974654 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -27.947 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -424.880222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.880222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.880222 (E_RNA) where: Base-Base interactions energy: -250.504 where: short stacking energy: -129.039 Base-Backbone interact. energy: -2.200 local terms energy: -172.175909 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -225.720242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.720242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.720242 (E_RNA) where: Base-Base interactions energy: -84.566 where: short stacking energy: -61.419 Base-Backbone interact. energy: 0.561 local terms energy: -141.714783 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: 5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -906.862375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.862375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.862375 (E_RNA) where: Base-Base interactions energy: -620.557 where: short stacking energy: -279.622 Base-Backbone interact. energy: -0.295 local terms energy: -286.010485 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -83.174 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -866.937765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.937765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.937765 (E_RNA) where: Base-Base interactions energy: -596.530 where: short stacking energy: -251.141 Base-Backbone interact. energy: -1.948 local terms energy: -268.460052 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -854.150381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.150381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.150381 (E_RNA) where: Base-Base interactions energy: -581.308 where: short stacking energy: -252.579 Base-Backbone interact. energy: -0.969 local terms energy: -271.873913 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -39.672 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -789.219080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.219080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.219080 (E_RNA) where: Base-Base interactions energy: -544.945 where: short stacking energy: -234.633 Base-Backbone interact. energy: -0.356 local terms energy: -243.917831 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -779.612752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.612752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.612752 (E_RNA) where: Base-Base interactions energy: -541.325 where: short stacking energy: -237.554 Base-Backbone interact. energy: -1.547 local terms energy: -236.741441 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -700.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884003 (E_RNA) where: Base-Base interactions energy: -482.582 where: short stacking energy: -215.738 Base-Backbone interact. energy: -0.650 local terms energy: -217.651862 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -574.235513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235513 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.362 local terms energy: -215.921627 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -34.141 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -478.480353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.480353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.480353 (E_RNA) where: Base-Base interactions energy: -284.259 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.936 local terms energy: -193.285034 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -423.540878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.540878 (E_RNA) where: Base-Base interactions energy: -245.071 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.617 local terms energy: -177.853037 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -238.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.474256 (E_RNA) where: Base-Base interactions energy: -100.932 where: short stacking energy: -83.592 Base-Backbone interact. energy: -0.630 local terms energy: -136.911917 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -912.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.492417 (E_RNA) where: Base-Base interactions energy: -619.305 where: short stacking energy: -298.349 Base-Backbone interact. energy: -1.651 local terms energy: -291.536858 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -873.388171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.388171 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -252.013 Base-Backbone interact. energy: 1.404 local terms energy: -278.134816 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -75.446 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -839.373264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.373264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.373264 (E_RNA) where: Base-Base interactions energy: -562.945 where: short stacking energy: -250.830 Base-Backbone interact. energy: 0.301 local terms energy: -276.728827 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -71.729 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -799.283149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.283149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.283149 (E_RNA) where: Base-Base interactions energy: -540.484 where: short stacking energy: -239.414 Base-Backbone interact. energy: -2.584 local terms energy: -256.214860 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -63.222 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: 355 Temperature: 1.100000 Total energy: -771.977388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.977388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.977388 (E_RNA) where: Base-Base interactions energy: -525.248 where: short stacking energy: -235.273 Base-Backbone interact. energy: -2.458 local terms energy: -244.271323 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -584.753806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.753806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753806 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -188.971 Base-Backbone interact. energy: -0.325 local terms energy: -204.783175 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -24.721 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -642.861090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.861090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.861090 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -184.260 Base-Backbone interact. energy: -0.417 local terms energy: -238.132079 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -488.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793179 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -150.937 Base-Backbone interact. energy: 1.304 local terms energy: -185.995889 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -22.066 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -422.187548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.187548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.187548 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -118.155 Base-Backbone interact. energy: -1.129 local terms energy: -171.693721 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -230.139912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.139912 (E_RNA) where: Base-Base interactions energy: -92.472 where: short stacking energy: -76.889 Base-Backbone interact. energy: 1.222 local terms energy: -138.889400 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: 2.458 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -873.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.957013 (E_RNA) where: Base-Base interactions energy: -590.122 where: short stacking energy: -254.992 Base-Backbone interact. energy: -1.136 local terms energy: -282.699316 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -876.901686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.901686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.901686 (E_RNA) where: Base-Base interactions energy: -595.806 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.290 local terms energy: -280.805293 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -856.492251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.492251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.492251 (E_RNA) where: Base-Base interactions energy: -584.519 where: short stacking energy: -259.835 Base-Backbone interact. energy: -2.055 local terms energy: -269.918371 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -781.353320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.353320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.353320 (E_RNA) where: Base-Base interactions energy: -525.968 where: short stacking energy: -236.074 Base-Backbone interact. energy: 0.543 local terms energy: -255.929061 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -758.043491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.043491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.043491 (E_RNA) where: Base-Base interactions energy: -523.227 where: short stacking energy: -218.062 Base-Backbone interact. energy: -1.202 local terms energy: -233.615094 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -53.020 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: 356 Temperature: 1.150000 Total energy: -592.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945841 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -173.653 Base-Backbone interact. energy: -2.235 local terms energy: -189.822138 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -645.813884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.813884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.813884 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -197.676 Base-Backbone interact. energy: 0.764 local terms energy: -216.785603 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -54.514 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: 356 Temperature: 1.250000 Total energy: -501.206081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206081 (E_RNA) where: Base-Base interactions energy: -318.847 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.815 local terms energy: -181.544515 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -446.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.853122 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -123.179 Base-Backbone interact. energy: -1.391 local terms energy: -182.555393 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -224.722513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.722513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.722513 (E_RNA) where: Base-Base interactions energy: -87.573 where: short stacking energy: -81.882 Base-Backbone interact. energy: 1.266 local terms energy: -138.415726 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -880.744448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.744448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.744448 (E_RNA) where: Base-Base interactions energy: -613.056 where: short stacking energy: -260.948 Base-Backbone interact. energy: -2.701 local terms energy: -264.986748 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -77.285 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -863.026457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.026457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.026457 (E_RNA) where: Base-Base interactions energy: -578.459 where: short stacking energy: -262.065 Base-Backbone interact. energy: -0.471 local terms energy: -284.095828 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -866.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.744737 (E_RNA) where: Base-Base interactions energy: -598.474 where: short stacking energy: -260.137 Base-Backbone interact. energy: 0.740 local terms energy: -269.009883 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -77.659 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -762.886592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.886592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.886592 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -245.535 Base-Backbone interact. energy: -1.117 local terms energy: -248.515061 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -70.221 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -721.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.417466 (E_RNA) where: Base-Base interactions energy: -501.125 where: short stacking energy: -224.868 Base-Backbone interact. energy: 0.173 local terms energy: -220.464993 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -661.111853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.111853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.111853 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -209.461 Base-Backbone interact. energy: -0.459 local terms energy: -217.467844 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -52.133 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -582.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920090 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -184.122 Base-Backbone interact. energy: -1.952 local terms energy: -202.424298 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -31.585 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -541.437410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437410 (E_RNA) where: Base-Base interactions energy: -348.692 where: short stacking energy: -148.596 Base-Backbone interact. energy: -1.581 local terms energy: -191.164015 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -420.954338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.954338 (E_RNA) where: Base-Base interactions energy: -254.871 where: short stacking energy: -111.241 Base-Backbone interact. energy: -2.855 local terms energy: -163.228102 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -226.644117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.644117 (E_RNA) where: Base-Base interactions energy: -78.512 where: short stacking energy: -68.728 Base-Backbone interact. energy: 0.174 local terms energy: -148.306204 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -895.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.604865 (E_RNA) where: Base-Base interactions energy: -622.291 where: short stacking energy: -269.587 Base-Backbone interact. energy: -1.748 local terms energy: -271.566441 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -880.996834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.996834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.996834 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -274.826 Base-Backbone interact. energy: -0.250 local terms energy: -297.960325 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -85.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -870.902742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.902742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.902742 (E_RNA) where: Base-Base interactions energy: -603.670 where: short stacking energy: -245.078 Base-Backbone interact. energy: -2.042 local terms energy: -265.190744 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -67.978 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: 358 Temperature: 1.050000 Total energy: -746.670346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.670346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.670346 (E_RNA) where: Base-Base interactions energy: -501.950 where: short stacking energy: -218.954 Base-Backbone interact. energy: 1.011 local terms energy: -245.731694 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -749.380627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.380627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.380627 (E_RNA) where: Base-Base interactions energy: -506.904 where: short stacking energy: -227.789 Base-Backbone interact. energy: -0.343 local terms energy: -242.133349 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -64.954 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -677.078166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.078166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078166 (E_RNA) where: Base-Base interactions energy: -461.883 where: short stacking energy: -208.212 Base-Backbone interact. energy: -1.196 local terms energy: -213.999167 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -53.296 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -579.030103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030103 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.512 local terms energy: -201.904429 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -34.885 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -553.666058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666058 (E_RNA) where: Base-Base interactions energy: -359.172 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.918 local terms energy: -193.576275 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -26.139 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -439.889866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.889866 (E_RNA) where: Base-Base interactions energy: -266.889 where: short stacking energy: -109.294 Base-Backbone interact. energy: -0.896 local terms energy: -172.104736 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -20.385 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: 358 Temperature: 1.350000 Total energy: -220.684076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684076 (E_RNA) where: Base-Base interactions energy: -91.961 where: short stacking energy: -82.849 Base-Backbone interact. energy: 0.525 local terms energy: -129.247769 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -897.241319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.241319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.241319 (E_RNA) where: Base-Base interactions energy: -615.226 where: short stacking energy: -273.211 Base-Backbone interact. energy: -1.854 local terms energy: -280.160972 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -83.084 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -869.408317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.408317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.408317 (E_RNA) where: Base-Base interactions energy: -587.209 where: short stacking energy: -274.432 Base-Backbone interact. energy: -1.152 local terms energy: -281.047304 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -875.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.092527 (E_RNA) where: Base-Base interactions energy: -600.341 where: short stacking energy: -264.426 Base-Backbone interact. energy: -0.585 local terms energy: -274.166303 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -81.711 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -763.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.556445 (E_RNA) where: Base-Base interactions energy: -524.217 where: short stacking energy: -244.532 Base-Backbone interact. energy: -1.295 local terms energy: -238.044767 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -35.716 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -770.308675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.308675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.308675 (E_RNA) where: Base-Base interactions energy: -507.675 where: short stacking energy: -218.802 Base-Backbone interact. energy: -1.732 local terms energy: -260.901132 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -663.083529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.083529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.083529 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.670 local terms energy: -227.527136 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -580.332086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332086 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -173.266 Base-Backbone interact. energy: -2.815 local terms energy: -206.826752 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -557.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697657 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -172.086 Base-Backbone interact. energy: 0.337 local terms energy: -184.044791 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -472.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733221 (E_RNA) where: Base-Base interactions energy: -299.347 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.999 local terms energy: -172.386764 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -221.581103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.581103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.581103 (E_RNA) where: Base-Base interactions energy: -76.252 where: short stacking energy: -72.127 Base-Backbone interact. energy: 2.797 local terms energy: -148.126386 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -909.960748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.960748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.960748 (E_RNA) where: Base-Base interactions energy: -613.512 where: short stacking energy: -270.393 Base-Backbone interact. energy: 3.114 local terms energy: -299.562927 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -79.315 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -875.002928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.002928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.002928 (E_RNA) where: Base-Base interactions energy: -610.136 where: short stacking energy: -290.970 Base-Backbone interact. energy: 0.623 local terms energy: -265.490114 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -47.656 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -864.465340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.465340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.465340 (E_RNA) where: Base-Base interactions energy: -572.909 where: short stacking energy: -250.983 Base-Backbone interact. energy: -2.378 local terms energy: -289.178703 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -84.760 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -757.452437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.452437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.452437 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -214.596 Base-Backbone interact. energy: -1.341 local terms energy: -248.959152 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -788.159089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.159089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.159089 (E_RNA) where: Base-Base interactions energy: -528.354 where: short stacking energy: -238.348 Base-Backbone interact. energy: -0.683 local terms energy: -259.122305 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -638.150639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.150639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.150639 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -181.280 Base-Backbone interact. energy: 2.773 local terms energy: -213.903587 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -554.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322871 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.803 local terms energy: -197.519907 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.305 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -602.390463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390463 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -191.042 Base-Backbone interact. energy: -2.439 local terms energy: -197.196106 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -497.918762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.918762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.918762 (E_RNA) where: Base-Base interactions energy: -313.227 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.135 local terms energy: -184.826627 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -235.719466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.719466 (E_RNA) where: Base-Base interactions energy: -93.205 where: short stacking energy: -69.714 Base-Backbone interact. energy: 0.681 local terms energy: -143.195826 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: 3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -916.155983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.155983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.155983 (E_RNA) where: Base-Base interactions energy: -632.499 where: short stacking energy: -284.958 Base-Backbone interact. energy: -0.575 local terms energy: -283.082072 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -86.947 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -881.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.047811 (E_RNA) where: Base-Base interactions energy: -600.006 where: short stacking energy: -259.473 Base-Backbone interact. energy: 0.906 local terms energy: -281.947148 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -80.918 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -842.421031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.421031 (E_RNA) where: Base-Base interactions energy: -570.666 where: short stacking energy: -263.580 Base-Backbone interact. energy: 0.611 local terms energy: -272.365798 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -79.723 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -775.714196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.714196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.714196 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -234.791 Base-Backbone interact. energy: -1.094 local terms energy: -251.974788 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -753.678471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.678471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.678471 (E_RNA) where: Base-Base interactions energy: -512.366 where: short stacking energy: -214.858 Base-Backbone interact. energy: -5.303 local terms energy: -236.009472 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -58.504 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -628.003700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.003700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.003700 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -171.993 Base-Backbone interact. energy: -2.417 local terms energy: -216.903471 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -30.922 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -594.118437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118437 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -186.355 Base-Backbone interact. energy: -1.905 local terms energy: -199.084915 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -559.819561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819561 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.387 local terms energy: -201.063855 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -35.057 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: 361 Temperature: 1.300000 Total energy: -512.514483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514483 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -146.152 Base-Backbone interact. energy: 0.495 local terms energy: -188.852509 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -258.526595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.526595 (E_RNA) where: Base-Base interactions energy: -110.583 where: short stacking energy: -62.882 Base-Backbone interact. energy: -1.061 local terms energy: -146.882340 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: 6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -895.318935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.318935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.318935 (E_RNA) where: Base-Base interactions energy: -610.949 where: short stacking energy: -269.574 Base-Backbone interact. energy: 0.989 local terms energy: -285.359107 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -910.220965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.220965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.220965 (E_RNA) where: Base-Base interactions energy: -619.711 where: short stacking energy: -283.462 Base-Backbone interact. energy: -1.390 local terms energy: -289.119925 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -84.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -857.288098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.288098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.288098 (E_RNA) where: Base-Base interactions energy: -585.171 where: short stacking energy: -271.062 Base-Backbone interact. energy: -0.186 local terms energy: -271.931767 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -82.207 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -766.158704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.158704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.158704 (E_RNA) where: Base-Base interactions energy: -522.473 where: short stacking energy: -240.902 Base-Backbone interact. energy: -1.564 local terms energy: -242.120968 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -764.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.660421 (E_RNA) where: Base-Base interactions energy: -521.635 where: short stacking energy: -211.430 Base-Backbone interact. energy: -1.115 local terms energy: -241.910223 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -642.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.657694 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -176.974 Base-Backbone interact. energy: 0.797 local terms energy: -230.439670 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -572.949923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949923 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.989 local terms energy: -187.083774 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.670 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -565.283350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283350 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -168.110 Base-Backbone interact. energy: 2.141 local terms energy: -196.222299 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -30.299 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -512.294305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294305 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.413 local terms energy: -173.219561 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -29.505 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: 362 Temperature: 1.350000 Total energy: -257.488933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.488933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.488933 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -61.464 Base-Backbone interact. energy: -1.473 local terms energy: -142.956162 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: 15.177 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -915.331110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.331110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.331110 (E_RNA) where: Base-Base interactions energy: -630.870 where: short stacking energy: -260.668 Base-Backbone interact. energy: -1.371 local terms energy: -283.090230 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -79.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -903.325789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.325789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.325789 (E_RNA) where: Base-Base interactions energy: -620.543 where: short stacking energy: -277.286 Base-Backbone interact. energy: -0.743 local terms energy: -282.039379 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -866.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.923969 (E_RNA) where: Base-Base interactions energy: -601.635 where: short stacking energy: -263.893 Base-Backbone interact. energy: 1.381 local terms energy: -266.669251 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -79.539 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -804.748009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.748009 (E_RNA) where: Base-Base interactions energy: -528.105 where: short stacking energy: -235.346 Base-Backbone interact. energy: -0.403 local terms energy: -276.240684 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -782.341573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.341573 (E_RNA) where: Base-Base interactions energy: -538.610 where: short stacking energy: -240.979 Base-Backbone interact. energy: -0.317 local terms energy: -243.414401 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -636.739833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.739833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739833 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -198.238 Base-Backbone interact. energy: -1.300 local terms energy: -232.961336 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.355 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210602 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.802 local terms energy: -178.529781 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -524.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598943 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -166.138 Base-Backbone interact. energy: 0.607 local terms energy: -183.897806 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -517.901530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901530 (E_RNA) where: Base-Base interactions energy: -339.298 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.950 local terms energy: -177.653491 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -278.021294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.021294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.021294 (E_RNA) where: Base-Base interactions energy: -118.381 where: short stacking energy: -85.032 Base-Backbone interact. energy: 3.647 local terms energy: -163.287586 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -922.895536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.895536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.895536 (E_RNA) where: Base-Base interactions energy: -640.232 where: short stacking energy: -287.054 Base-Backbone interact. energy: -2.118 local terms energy: -280.545990 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -87.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -898.178226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.178226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.178226 (E_RNA) where: Base-Base interactions energy: -640.673 where: short stacking energy: -270.649 Base-Backbone interact. energy: -0.588 local terms energy: -256.917568 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -847.302862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.302862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.302862 (E_RNA) where: Base-Base interactions energy: -576.496 where: short stacking energy: -251.084 Base-Backbone interact. energy: -0.357 local terms energy: -270.449237 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -782.469460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.469460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.469460 (E_RNA) where: Base-Base interactions energy: -538.919 where: short stacking energy: -237.090 Base-Backbone interact. energy: -2.023 local terms energy: -241.527871 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -781.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.612449 (E_RNA) where: Base-Base interactions energy: -532.861 where: short stacking energy: -228.896 Base-Backbone interact. energy: -0.884 local terms energy: -247.867657 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -651.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.499147 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -192.685 Base-Backbone interact. energy: -0.676 local terms energy: -217.121189 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.749 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -628.974082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.974082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.974082 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.098 local terms energy: -218.672849 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -528.761025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761025 (E_RNA) where: Base-Base interactions energy: -342.459 where: short stacking energy: -163.377 Base-Backbone interact. energy: -1.113 local terms energy: -185.188806 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -497.833972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833972 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.574 local terms energy: -167.774373 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -21.364 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: 364 Temperature: 1.350000 Total energy: -292.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.764573 (E_RNA) where: Base-Base interactions energy: -137.492 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.590 local terms energy: -154.682101 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -28.601 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -899.429949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.429949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.429949 (E_RNA) where: Base-Base interactions energy: -628.480 where: short stacking energy: -267.187 Base-Backbone interact. energy: -0.188 local terms energy: -270.761325 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -870.625303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.625303 (E_RNA) where: Base-Base interactions energy: -597.812 where: short stacking energy: -276.568 Base-Backbone interact. energy: 2.279 local terms energy: -275.092629 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -866.076733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.076733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.076733 (E_RNA) where: Base-Base interactions energy: -593.573 where: short stacking energy: -251.384 Base-Backbone interact. energy: -1.602 local terms energy: -270.901636 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -787.793135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.793135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.793135 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -244.679 Base-Backbone interact. energy: 0.290 local terms energy: -250.964525 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -773.053711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.053711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.053711 (E_RNA) where: Base-Base interactions energy: -535.476 where: short stacking energy: -220.869 Base-Backbone interact. energy: -3.140 local terms energy: -234.438181 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -55.718 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: 365 Temperature: 1.150000 Total energy: -649.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.860455 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -207.611 Base-Backbone interact. energy: -0.390 local terms energy: -207.520060 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -56.317 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -585.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067156 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.464 local terms energy: -195.555011 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -542.844446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844446 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.666 local terms energy: -194.166866 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -28.353 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -535.044460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.044460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.044460 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -174.155 Base-Backbone interact. energy: 0.783 local terms energy: -162.833567 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -308.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.101148 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -107.758 Base-Backbone interact. energy: 3.776 local terms energy: -131.635405 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -930.771092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.771092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.771092 (E_RNA) where: Base-Base interactions energy: -637.417 where: short stacking energy: -276.627 Base-Backbone interact. energy: -1.823 local terms energy: -291.531120 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -874.781057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.781057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.781057 (E_RNA) where: Base-Base interactions energy: -619.461 where: short stacking energy: -261.785 Base-Backbone interact. energy: -1.685 local terms energy: -253.635723 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -873.878597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.878597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.878597 (E_RNA) where: Base-Base interactions energy: -610.489 where: short stacking energy: -282.622 Base-Backbone interact. energy: -1.598 local terms energy: -261.791528 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -82.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -751.731674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.731674 (E_RNA) where: Base-Base interactions energy: -505.602 where: short stacking energy: -223.512 Base-Backbone interact. energy: -0.806 local terms energy: -245.324166 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -759.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.498604 (E_RNA) where: Base-Base interactions energy: -525.945 where: short stacking energy: -224.069 Base-Backbone interact. energy: -0.127 local terms energy: -233.426843 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -61.280 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -675.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.573269 (E_RNA) where: Base-Base interactions energy: -456.500 where: short stacking energy: -197.438 Base-Backbone interact. energy: -1.703 local terms energy: -217.369349 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -580.406717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406717 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -163.964 Base-Backbone interact. energy: -1.386 local terms energy: -206.175305 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -551.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363500 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -155.905 Base-Backbone interact. energy: 1.013 local terms energy: -186.945904 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -505.340921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340921 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -129.142 Base-Backbone interact. energy: 2.882 local terms energy: -178.937930 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -329.560999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.560999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.560999 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -97.844 Base-Backbone interact. energy: 0.479 local terms energy: -167.302654 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -918.934642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.934642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.934642 (E_RNA) where: Base-Base interactions energy: -626.491 where: short stacking energy: -287.466 Base-Backbone interact. energy: 0.072 local terms energy: -292.515701 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -86.189 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -892.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.705467 (E_RNA) where: Base-Base interactions energy: -598.529 where: short stacking energy: -272.397 Base-Backbone interact. energy: -0.887 local terms energy: -293.289210 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -86.141 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -866.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.465768 (E_RNA) where: Base-Base interactions energy: -611.565 where: short stacking energy: -262.301 Base-Backbone interact. energy: -2.700 local terms energy: -252.201009 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -77.269 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -779.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.612323 (E_RNA) where: Base-Base interactions energy: -540.608 where: short stacking energy: -239.930 Base-Backbone interact. energy: 0.253 local terms energy: -239.257792 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -62.696 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -744.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.456385 (E_RNA) where: Base-Base interactions energy: -518.409 where: short stacking energy: -224.908 Base-Backbone interact. energy: 4.675 local terms energy: -230.722716 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -734.437558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.437558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.437558 (E_RNA) where: Base-Base interactions energy: -494.879 where: short stacking energy: -214.268 Base-Backbone interact. energy: -2.565 local terms energy: -236.993351 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -55.432 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -583.425074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425074 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -176.540 Base-Backbone interact. energy: -1.023 local terms energy: -199.363912 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -546.303304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303304 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.872 local terms energy: -198.809631 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.983360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983360 (E_RNA) where: Base-Base interactions energy: -298.009 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.665 local terms energy: -172.309572 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -338.720205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.720205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.720205 (E_RNA) where: Base-Base interactions energy: -188.877 where: short stacking energy: -103.340 Base-Backbone interact. energy: -1.141 local terms energy: -148.702087 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -904.787501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.787501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.787501 (E_RNA) where: Base-Base interactions energy: -616.364 where: short stacking energy: -276.828 Base-Backbone interact. energy: -0.035 local terms energy: -288.388546 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -891.018405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.018405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.018405 (E_RNA) where: Base-Base interactions energy: -614.280 where: short stacking energy: -267.479 Base-Backbone interact. energy: 2.512 local terms energy: -279.250798 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -83.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -847.577886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.577886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.577886 (E_RNA) where: Base-Base interactions energy: -584.813 where: short stacking energy: -250.985 Base-Backbone interact. energy: -1.423 local terms energy: -261.341717 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -805.831293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.831293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.831293 (E_RNA) where: Base-Base interactions energy: -547.143 where: short stacking energy: -243.888 Base-Backbone interact. energy: -2.370 local terms energy: -256.318567 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -761.658087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.658087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.658087 (E_RNA) where: Base-Base interactions energy: -518.600 where: short stacking energy: -228.393 Base-Backbone interact. energy: -1.052 local terms energy: -242.006493 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -35.031 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -741.743086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.743086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.743086 (E_RNA) where: Base-Base interactions energy: -502.662 where: short stacking energy: -219.149 Base-Backbone interact. energy: -1.154 local terms energy: -237.926988 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -583.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732416 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.091 local terms energy: -207.675815 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -541.796362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796362 (E_RNA) where: Base-Base interactions energy: -343.693 where: short stacking energy: -156.166 Base-Backbone interact. energy: -1.010 local terms energy: -197.093452 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -34.842 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -479.100712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100712 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.937 local terms energy: -169.198469 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -25.460 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -309.722154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.722154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.722154 (E_RNA) where: Base-Base interactions energy: -159.806 where: short stacking energy: -89.544 Base-Backbone interact. energy: -1.052 local terms energy: -148.864286 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -904.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.173981 (E_RNA) where: Base-Base interactions energy: -622.738 where: short stacking energy: -277.964 Base-Backbone interact. energy: -0.497 local terms energy: -280.939827 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -894.410825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.410825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.410825 (E_RNA) where: Base-Base interactions energy: -624.552 where: short stacking energy: -268.400 Base-Backbone interact. energy: -0.627 local terms energy: -269.231453 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -74.957 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: 369 Temperature: 1.000000 Total energy: -849.007058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.007058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.007058 (E_RNA) where: Base-Base interactions energy: -583.487 where: short stacking energy: -263.887 Base-Backbone interact. energy: 1.593 local terms energy: -267.113574 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -794.207078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.207078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.207078 (E_RNA) where: Base-Base interactions energy: -542.738 where: short stacking energy: -243.934 Base-Backbone interact. energy: -1.704 local terms energy: -249.765643 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -34.023 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -754.360089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.360089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.360089 (E_RNA) where: Base-Base interactions energy: -523.043 where: short stacking energy: -216.940 Base-Backbone interact. energy: 0.506 local terms energy: -231.823121 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -34.064 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -712.497719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.497719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.497719 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -210.357 Base-Backbone interact. energy: -1.491 local terms energy: -215.679143 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -593.257040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.257040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257040 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -180.124 Base-Backbone interact. energy: -0.654 local terms energy: -198.202940 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -511.889096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889096 (E_RNA) where: Base-Base interactions energy: -316.780 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.916 local terms energy: -194.193007 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -24.382 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -514.553147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.553147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553147 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -143.299 Base-Backbone interact. energy: 1.522 local terms energy: -191.942513 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -28.044 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -309.657209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.657209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.657209 (E_RNA) where: Base-Base interactions energy: -155.453 where: short stacking energy: -80.452 Base-Backbone interact. energy: 1.209 local terms energy: -155.413171 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -917.895190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.895190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.895190 (E_RNA) where: Base-Base interactions energy: -630.153 where: short stacking energy: -285.896 Base-Backbone interact. energy: -0.569 local terms energy: -287.173241 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -895.607150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.607150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.607150 (E_RNA) where: Base-Base interactions energy: -612.950 where: short stacking energy: -277.310 Base-Backbone interact. energy: -0.606 local terms energy: -282.050381 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -866.716222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.716222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.716222 (E_RNA) where: Base-Base interactions energy: -587.090 where: short stacking energy: -267.711 Base-Backbone interact. energy: -1.449 local terms energy: -278.176751 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -85.955 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -771.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.262848 (E_RNA) where: Base-Base interactions energy: -519.992 where: short stacking energy: -222.796 Base-Backbone interact. energy: -0.428 local terms energy: -250.843145 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -757.576168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.576168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.576168 (E_RNA) where: Base-Base interactions energy: -508.796 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.158 local terms energy: -248.622546 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -65.285 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -734.508226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.508226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.508226 (E_RNA) where: Base-Base interactions energy: -488.576 where: short stacking energy: -206.279 Base-Backbone interact. energy: -1.247 local terms energy: -244.685419 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -62.460 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -596.357305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357305 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -181.925 Base-Backbone interact. energy: 1.361 local terms energy: -224.056460 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -499.400092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.400092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400092 (E_RNA) where: Base-Base interactions energy: -291.800 where: short stacking energy: -146.503 Base-Backbone interact. energy: 1.392 local terms energy: -208.991526 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -32.226 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -437.648650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.648650 (E_RNA) where: Base-Base interactions energy: -270.590 where: short stacking energy: -109.311 Base-Backbone interact. energy: -2.412 local terms energy: -164.646775 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -17.605 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -323.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.845544 (E_RNA) where: Base-Base interactions energy: -156.821 where: short stacking energy: -89.538 Base-Backbone interact. energy: -1.341 local terms energy: -165.683329 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -909.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.058564 (E_RNA) where: Base-Base interactions energy: -617.921 where: short stacking energy: -286.473 Base-Backbone interact. energy: -1.019 local terms energy: -290.119419 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -80.788 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -868.846239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.846239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.846239 (E_RNA) where: Base-Base interactions energy: -595.094 where: short stacking energy: -254.945 Base-Backbone interact. energy: -0.746 local terms energy: -273.005952 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -865.729031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.729031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.729031 (E_RNA) where: Base-Base interactions energy: -590.795 where: short stacking energy: -263.100 Base-Backbone interact. energy: -0.057 local terms energy: -274.876792 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -765.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.029664 (E_RNA) where: Base-Base interactions energy: -512.413 where: short stacking energy: -238.076 Base-Backbone interact. energy: -1.178 local terms energy: -251.438512 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -773.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196782 (E_RNA) where: Base-Base interactions energy: -508.332 where: short stacking energy: -235.436 Base-Backbone interact. energy: -1.960 local terms energy: -262.904672 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -721.126558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.126558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.126558 (E_RNA) where: Base-Base interactions energy: -473.320 where: short stacking energy: -208.718 Base-Backbone interact. energy: -1.956 local terms energy: -245.850091 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -585.040063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040063 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -162.648 Base-Backbone interact. energy: 0.607 local terms energy: -199.896081 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -33.990 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493991 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.508 local terms energy: -179.243435 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -465.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314282 (E_RNA) where: Base-Base interactions energy: -281.713 where: short stacking energy: -148.939 Base-Backbone interact. energy: 2.512 local terms energy: -186.113511 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -20.830 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -313.749414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749414 (E_RNA) where: Base-Base interactions energy: -160.759 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.239 local terms energy: -152.751549 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -902.732305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.732305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.732305 (E_RNA) where: Base-Base interactions energy: -627.018 where: short stacking energy: -248.871 Base-Backbone interact. energy: -1.063 local terms energy: -274.651574 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -45.750 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -868.005003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.005003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.005003 (E_RNA) where: Base-Base interactions energy: -580.042 where: short stacking energy: -257.810 Base-Backbone interact. energy: -0.871 local terms energy: -287.092437 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -853.807795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.807795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.807795 (E_RNA) where: Base-Base interactions energy: -582.379 where: short stacking energy: -247.796 Base-Backbone interact. energy: -5.118 local terms energy: -266.310295 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -754.476621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.476621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.476621 (E_RNA) where: Base-Base interactions energy: -500.533 where: short stacking energy: -230.521 Base-Backbone interact. energy: 0.272 local terms energy: -254.215540 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -807.831777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.831777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.831777 (E_RNA) where: Base-Base interactions energy: -563.742 where: short stacking energy: -234.316 Base-Backbone interact. energy: -2.686 local terms energy: -241.404004 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -712.067913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.067913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.067913 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -203.266 Base-Backbone interact. energy: -0.612 local terms energy: -233.347201 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -30.099 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -593.881995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881995 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.486 local terms energy: -193.284793 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -503.837712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.837712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837712 (E_RNA) where: Base-Base interactions energy: -298.270 where: short stacking energy: -149.540 Base-Backbone interact. energy: 1.094 local terms energy: -206.661168 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -481.339180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339180 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -149.767 Base-Backbone interact. energy: 0.301 local terms energy: -185.826746 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -298.877944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.877944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.877944 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -85.302 Base-Backbone interact. energy: -1.007 local terms energy: -141.132928 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -899.671732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.671732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.671732 (E_RNA) where: Base-Base interactions energy: -623.634 where: short stacking energy: -271.677 Base-Backbone interact. energy: -1.141 local terms energy: -274.897133 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -845.113062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.113062 (E_RNA) where: Base-Base interactions energy: -575.195 where: short stacking energy: -253.722 Base-Backbone interact. energy: -0.495 local terms energy: -269.422788 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -872.601414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.601414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601414 (E_RNA) where: Base-Base interactions energy: -597.241 where: short stacking energy: -271.456 Base-Backbone interact. energy: -1.280 local terms energy: -274.080134 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -82.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -802.175350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.175350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.175350 (E_RNA) where: Base-Base interactions energy: -549.525 where: short stacking energy: -236.697 Base-Backbone interact. energy: -1.486 local terms energy: -251.163973 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -736.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.704991 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -207.727 Base-Backbone interact. energy: -1.255 local terms energy: -239.375079 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -54.052 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -653.564196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.564196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.564196 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -189.898 Base-Backbone interact. energy: -0.232 local terms energy: -220.129644 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -642.005177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.005177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.005177 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -198.637 Base-Backbone interact. energy: 5.241 local terms energy: -209.386019 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -30.190 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -499.620133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620133 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -145.614 Base-Backbone interact. energy: 2.652 local terms energy: -180.562754 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -426.012800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.012800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.012800 (E_RNA) where: Base-Base interactions energy: -246.346 where: short stacking energy: -120.520 Base-Backbone interact. energy: 0.180 local terms energy: -179.846282 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -305.112783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112783 (E_RNA) where: Base-Base interactions energy: -172.031 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.294 local terms energy: -132.787672 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: 8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -912.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.579293 (E_RNA) where: Base-Base interactions energy: -627.788 where: short stacking energy: -274.528 Base-Backbone interact. energy: -1.457 local terms energy: -283.334204 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -880.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.927962 (E_RNA) where: Base-Base interactions energy: -610.147 where: short stacking energy: -270.774 Base-Backbone interact. energy: -2.016 local terms energy: -268.765179 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -844.730314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.730314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.730314 (E_RNA) where: Base-Base interactions energy: -588.621 where: short stacking energy: -258.742 Base-Backbone interact. energy: -0.150 local terms energy: -255.959084 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -72.978 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -783.515163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.515163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.515163 (E_RNA) where: Base-Base interactions energy: -523.287 where: short stacking energy: -230.810 Base-Backbone interact. energy: 0.790 local terms energy: -261.017903 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -746.302038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.302038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.302038 (E_RNA) where: Base-Base interactions energy: -511.553 where: short stacking energy: -239.944 Base-Backbone interact. energy: -2.073 local terms energy: -232.676216 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -36.132 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -684.188790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.188790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.188790 (E_RNA) where: Base-Base interactions energy: -473.289 where: short stacking energy: -196.384 Base-Backbone interact. energy: -0.487 local terms energy: -210.413472 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -641.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.191615 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -200.582 Base-Backbone interact. energy: 0.711 local terms energy: -236.041377 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -49.120 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: 374 Temperature: 1.250000 Total energy: -537.919761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919761 (E_RNA) where: Base-Base interactions energy: -335.605 where: short stacking energy: -174.317 Base-Backbone interact. energy: -1.205 local terms energy: -201.109891 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -455.371950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371950 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -121.813 Base-Backbone interact. energy: -1.856 local terms energy: -174.275483 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -12.848 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: 374 Temperature: 1.350000 Total energy: -300.453599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.453599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.453599 (E_RNA) where: Base-Base interactions energy: -155.652 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.185 local terms energy: -144.616148 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -902.414766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.414766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.414766 (E_RNA) where: Base-Base interactions energy: -624.050 where: short stacking energy: -275.654 Base-Backbone interact. energy: -0.585 local terms energy: -277.780153 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -77.614 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -874.115641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.115641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.115641 (E_RNA) where: Base-Base interactions energy: -591.968 where: short stacking energy: -271.764 Base-Backbone interact. energy: -0.256 local terms energy: -281.890957 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -81.982 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -828.650818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.650818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.650818 (E_RNA) where: Base-Base interactions energy: -572.585 where: short stacking energy: -248.928 Base-Backbone interact. energy: -1.061 local terms energy: -255.004269 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -801.803598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.803598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.803598 (E_RNA) where: Base-Base interactions energy: -558.807 where: short stacking energy: -251.861 Base-Backbone interact. energy: -0.451 local terms energy: -242.546425 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -759.368341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.368341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.368341 (E_RNA) where: Base-Base interactions energy: -529.779 where: short stacking energy: -238.468 Base-Backbone interact. energy: 3.776 local terms energy: -233.365515 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -649.582504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.582504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.582504 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -188.184 Base-Backbone interact. energy: -1.119 local terms energy: -222.900176 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -45.005 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -637.680181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.680181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.680181 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -182.046 Base-Backbone interact. energy: 0.489 local terms energy: -204.540242 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -477.481812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.481812 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -150.904 Base-Backbone interact. energy: 1.142 local terms energy: -177.774592 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -481.058684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058684 (E_RNA) where: Base-Base interactions energy: -283.259 where: short stacking energy: -152.844 Base-Backbone interact. energy: -1.537 local terms energy: -196.263149 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -295.446053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.446053 (E_RNA) where: Base-Base interactions energy: -143.570 where: short stacking energy: -87.443 Base-Backbone interact. energy: 1.469 local terms energy: -153.345273 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -899.564251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.564251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.564251 (E_RNA) where: Base-Base interactions energy: -615.623 where: short stacking energy: -266.710 Base-Backbone interact. energy: 0.100 local terms energy: -284.041132 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -876.535973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.535973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.535973 (E_RNA) where: Base-Base interactions energy: -605.039 where: short stacking energy: -267.063 Base-Backbone interact. energy: -0.660 local terms energy: -270.836463 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -77.631 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -824.532177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.532177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.532177 (E_RNA) where: Base-Base interactions energy: -562.783 where: short stacking energy: -258.076 Base-Backbone interact. energy: -1.973 local terms energy: -259.776987 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -71.407 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -814.453372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.453372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.453372 (E_RNA) where: Base-Base interactions energy: -555.603 where: short stacking energy: -250.621 Base-Backbone interact. energy: -0.831 local terms energy: -258.019940 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -73.290 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -734.343822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.343822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.343822 (E_RNA) where: Base-Base interactions energy: -495.656 where: short stacking energy: -208.348 Base-Backbone interact. energy: -1.849 local terms energy: -236.838749 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -57.955 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -679.191315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.191315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.191315 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -207.691 Base-Backbone interact. energy: -2.382 local terms energy: -230.192973 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -611.769476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769476 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -178.223 Base-Backbone interact. energy: -1.869 local terms energy: -186.901647 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -498.594539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594539 (E_RNA) where: Base-Base interactions energy: -301.640 where: short stacking energy: -151.182 Base-Backbone interact. energy: -1.805 local terms energy: -195.149990 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -457.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237691 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -125.914 Base-Backbone interact. energy: -1.177 local terms energy: -170.085428 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -307.083016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.083016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.083016 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -108.213 Base-Backbone interact. energy: 2.512 local terms energy: -153.272936 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -909.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.754784 (E_RNA) where: Base-Base interactions energy: -606.747 where: short stacking energy: -276.343 Base-Backbone interact. energy: -1.535 local terms energy: -301.473341 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -82.690 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -868.892310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.892310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.892310 (E_RNA) where: Base-Base interactions energy: -600.154 where: short stacking energy: -277.643 Base-Backbone interact. energy: -1.350 local terms energy: -267.388614 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -75.875 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -825.257610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.257610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.257610 (E_RNA) where: Base-Base interactions energy: -560.577 where: short stacking energy: -246.345 Base-Backbone interact. energy: -0.751 local terms energy: -263.929631 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -68.820 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -821.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.918947 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -250.348 Base-Backbone interact. energy: 0.601 local terms energy: -260.165876 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -703.472801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.472801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.472801 (E_RNA) where: Base-Base interactions energy: -496.618 where: short stacking energy: -204.652 Base-Backbone interact. energy: -0.739 local terms energy: -206.115849 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -16.771 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -692.676464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.676464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.676464 (E_RNA) where: Base-Base interactions energy: -488.447 where: short stacking energy: -203.650 Base-Backbone interact. energy: 0.242 local terms energy: -204.471448 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -612.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011223 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.505 local terms energy: -213.722667 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -500.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.150682 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -150.352 Base-Backbone interact. energy: 2.830 local terms energy: -194.520114 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -483.066736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066736 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -119.493 Base-Backbone interact. energy: 2.892 local terms energy: -176.999696 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -226.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422963 (E_RNA) where: Base-Base interactions energy: -106.968 where: short stacking energy: -67.785 Base-Backbone interact. energy: 1.352 local terms energy: -120.807572 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: 19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -902.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.693082 (E_RNA) where: Base-Base interactions energy: -613.678 where: short stacking energy: -289.196 Base-Backbone interact. energy: -0.878 local terms energy: -288.137232 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -88.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -871.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.208625 (E_RNA) where: Base-Base interactions energy: -595.901 where: short stacking energy: -266.442 Base-Backbone interact. energy: -1.359 local terms energy: -273.948482 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -72.225 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -826.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.318410 (E_RNA) where: Base-Base interactions energy: -569.695 where: short stacking energy: -256.093 Base-Backbone interact. energy: -0.947 local terms energy: -255.676092 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -832.798132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.798132 (E_RNA) where: Base-Base interactions energy: -573.225 where: short stacking energy: -253.570 Base-Backbone interact. energy: -0.332 local terms energy: -259.241261 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -736.666650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.666650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.666650 (E_RNA) where: Base-Base interactions energy: -507.015 where: short stacking energy: -230.238 Base-Backbone interact. energy: -1.780 local terms energy: -227.871933 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -705.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.709534 (E_RNA) where: Base-Base interactions energy: -461.622 where: short stacking energy: -210.664 Base-Backbone interact. energy: -2.068 local terms energy: -242.019490 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -57.487 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -619.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.466175 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.861 local terms energy: -213.859239 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -503.444792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.444792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.444792 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -138.360 Base-Backbone interact. energy: 1.874 local terms energy: -199.878113 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -24.480 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: 378 Temperature: 1.300000 Total energy: -455.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.292692 (E_RNA) where: Base-Base interactions energy: -272.943 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.879 local terms energy: -181.470541 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -243.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.903586 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.697 local terms energy: -138.250343 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: 7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -884.124553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.124553 (E_RNA) where: Base-Base interactions energy: -612.332 where: short stacking energy: -261.617 Base-Backbone interact. energy: -2.952 local terms energy: -268.839909 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -72.775 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -877.814663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.814663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.814663 (E_RNA) where: Base-Base interactions energy: -601.000 where: short stacking energy: -279.439 Base-Backbone interact. energy: -1.184 local terms energy: -275.630372 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -807.906626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.906626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.906626 (E_RNA) where: Base-Base interactions energy: -558.831 where: short stacking energy: -250.246 Base-Backbone interact. energy: -0.384 local terms energy: -248.691281 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -68.078 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -824.413338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.413338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.413338 (E_RNA) where: Base-Base interactions energy: -566.984 where: short stacking energy: -229.373 Base-Backbone interact. energy: -1.414 local terms energy: -256.015560 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -36.987 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -729.009863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.009863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.009863 (E_RNA) where: Base-Base interactions energy: -479.120 where: short stacking energy: -219.014 Base-Backbone interact. energy: -0.751 local terms energy: -249.138735 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -668.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.708716 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -196.074 Base-Backbone interact. energy: -0.814 local terms energy: -232.188156 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -592.086962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086962 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -182.477 Base-Backbone interact. energy: -2.120 local terms energy: -181.269036 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -453.731922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.731922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.731922 (E_RNA) where: Base-Base interactions energy: -270.138 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.737 local terms energy: -182.857169 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -472.417887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417887 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.430 local terms energy: -170.234962 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -212.836337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.836337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.836337 (E_RNA) where: Base-Base interactions energy: -74.441 where: short stacking energy: -50.618 Base-Backbone interact. energy: -1.750 local terms energy: -136.645417 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -907.313611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.313611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.313611 (E_RNA) where: Base-Base interactions energy: -613.522 where: short stacking energy: -274.211 Base-Backbone interact. energy: -2.237 local terms energy: -291.554852 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -79.438 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -884.442038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.442038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.442038 (E_RNA) where: Base-Base interactions energy: -610.046 where: short stacking energy: -281.492 Base-Backbone interact. energy: 0.291 local terms energy: -274.687176 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -803.631423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.631423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.631423 (E_RNA) where: Base-Base interactions energy: -545.280 where: short stacking energy: -245.801 Base-Backbone interact. energy: -1.075 local terms energy: -257.275887 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -62.861 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -822.740482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.740482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.740482 (E_RNA) where: Base-Base interactions energy: -565.987 where: short stacking energy: -258.769 Base-Backbone interact. energy: -1.443 local terms energy: -255.310647 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -80.024 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -733.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.489129 (E_RNA) where: Base-Base interactions energy: -495.256 where: short stacking energy: -230.151 Base-Backbone interact. energy: -0.879 local terms energy: -237.353752 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -681.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.412794 (E_RNA) where: Base-Base interactions energy: -460.354 where: short stacking energy: -183.516 Base-Backbone interact. energy: -3.700 local terms energy: -217.359195 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -38.281 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -598.255899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255899 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -167.800 Base-Backbone interact. energy: -1.122 local terms energy: -191.798114 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -31.428 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -443.186765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.186765 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -132.317 Base-Backbone interact. energy: -2.247 local terms energy: -171.184903 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -15.733 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -464.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441196 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.821 local terms energy: -191.756554 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -248.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.665553 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -75.170 Base-Backbone interact. energy: -1.033 local terms energy: -168.839188 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -906.329381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.329381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.329381 (E_RNA) where: Base-Base interactions energy: -636.253 where: short stacking energy: -282.292 Base-Backbone interact. energy: -0.428 local terms energy: -269.648289 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -75.730 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -870.862566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.862566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.862566 (E_RNA) where: Base-Base interactions energy: -591.312 where: short stacking energy: -274.799 Base-Backbone interact. energy: -0.520 local terms energy: -279.031136 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -82.901 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -798.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.635262 (E_RNA) where: Base-Base interactions energy: -537.110 where: short stacking energy: -246.361 Base-Backbone interact. energy: 0.293 local terms energy: -261.818446 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -777.219145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.219145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.219145 (E_RNA) where: Base-Base interactions energy: -522.272 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.445 local terms energy: -254.502163 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -73.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -795.957964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.957964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.957964 (E_RNA) where: Base-Base interactions energy: -528.514 where: short stacking energy: -228.636 Base-Backbone interact. energy: -0.285 local terms energy: -267.158437 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -710.374506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.374506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.374506 (E_RNA) where: Base-Base interactions energy: -487.005 where: short stacking energy: -218.490 Base-Backbone interact. energy: -2.168 local terms energy: -221.200598 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -597.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406271 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -156.203 Base-Backbone interact. energy: -1.161 local terms energy: -200.061894 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -28.620 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -447.983852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.983852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983852 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -138.457 Base-Backbone interact. energy: 1.772 local terms energy: -188.887466 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -40.708 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -451.440287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.440287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440287 (E_RNA) where: Base-Base interactions energy: -283.936 where: short stacking energy: -132.338 Base-Backbone interact. energy: 1.161 local terms energy: -168.665492 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -22.606 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: 381 Temperature: 1.350000 Total energy: -242.507906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.507906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.507906 (E_RNA) where: Base-Base interactions energy: -94.397 where: short stacking energy: -63.393 Base-Backbone interact. energy: 0.491 local terms energy: -148.601281 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -887.751119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.751119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.751119 (E_RNA) where: Base-Base interactions energy: -619.281 where: short stacking energy: -283.419 Base-Backbone interact. energy: -1.834 local terms energy: -266.636605 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -866.503920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.503920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.503920 (E_RNA) where: Base-Base interactions energy: -587.560 where: short stacking energy: -251.731 Base-Backbone interact. energy: -2.321 local terms energy: -276.622825 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -75.475 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -804.017601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.017601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.017601 (E_RNA) where: Base-Base interactions energy: -539.925 where: short stacking energy: -230.109 Base-Backbone interact. energy: -1.510 local terms energy: -262.582732 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -40.834 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -760.830149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.830149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.830149 (E_RNA) where: Base-Base interactions energy: -512.700 where: short stacking energy: -232.930 Base-Backbone interact. energy: -1.046 local terms energy: -247.084095 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -822.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.556967 (E_RNA) where: Base-Base interactions energy: -566.770 where: short stacking energy: -252.669 Base-Backbone interact. energy: -0.381 local terms energy: -255.405436 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -723.249868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.249868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.249868 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -215.522 Base-Backbone interact. energy: -0.709 local terms energy: -210.064979 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -59.715 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -612.051172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051172 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -174.659 Base-Backbone interact. energy: 0.264 local terms energy: -205.301574 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -447.709205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.709205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709205 (E_RNA) where: Base-Base interactions energy: -265.538 where: short stacking energy: -120.205 Base-Backbone interact. energy: 0.420 local terms energy: -182.591285 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -397.384366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.384366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.384366 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -93.582 Base-Backbone interact. energy: -1.876 local terms energy: -174.362228 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -239.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.837905 (E_RNA) where: Base-Base interactions energy: -104.706 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.577 local terms energy: -134.554665 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.458 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -887.777190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.777190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.777190 (E_RNA) where: Base-Base interactions energy: -603.523 where: short stacking energy: -270.669 Base-Backbone interact. energy: -0.618 local terms energy: -283.636561 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -828.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.547996 (E_RNA) where: Base-Base interactions energy: -563.339 where: short stacking energy: -257.895 Base-Backbone interact. energy: -0.625 local terms energy: -264.584090 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -867.882624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.882624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.882624 (E_RNA) where: Base-Base interactions energy: -592.426 where: short stacking energy: -262.152 Base-Backbone interact. energy: -0.877 local terms energy: -274.579656 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -75.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -811.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.522749 (E_RNA) where: Base-Base interactions energy: -546.042 where: short stacking energy: -240.693 Base-Backbone interact. energy: -0.538 local terms energy: -264.942565 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -70.684 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -730.476823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.476823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.476823 (E_RNA) where: Base-Base interactions energy: -489.692 where: short stacking energy: -209.437 Base-Backbone interact. energy: -1.331 local terms energy: -239.454536 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -770.899052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.899052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.899052 (E_RNA) where: Base-Base interactions energy: -528.106 where: short stacking energy: -236.647 Base-Backbone interact. energy: -2.189 local terms energy: -240.604585 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -573.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561817 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -160.373 Base-Backbone interact. energy: 0.015 local terms energy: -191.280995 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -487.763529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.763529 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -151.680 Base-Backbone interact. energy: -1.809 local terms energy: -170.907762 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -436.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.259314 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -135.054 Base-Backbone interact. energy: 1.262 local terms energy: -167.665090 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -12.672 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: 383 Temperature: 1.350000 Total energy: -228.794447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.794447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.794447 (E_RNA) where: Base-Base interactions energy: -95.487 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.027 local terms energy: -133.280043 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -889.282916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.282916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.282916 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -264.526 Base-Backbone interact. energy: -1.972 local terms energy: -261.997358 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -75.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -830.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.391351 (E_RNA) where: Base-Base interactions energy: -560.789 where: short stacking energy: -242.792 Base-Backbone interact. energy: -0.013 local terms energy: -269.588890 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -872.214843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.214843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.214843 (E_RNA) where: Base-Base interactions energy: -598.485 where: short stacking energy: -270.868 Base-Backbone interact. energy: -1.659 local terms energy: -272.070391 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -82.576 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -788.204715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.204715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204715 (E_RNA) where: Base-Base interactions energy: -531.745 where: short stacking energy: -226.344 Base-Backbone interact. energy: -1.251 local terms energy: -255.209271 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -37.563 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -726.583413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.583413 (E_RNA) where: Base-Base interactions energy: -499.354 where: short stacking energy: -218.861 Base-Backbone interact. energy: -1.642 local terms energy: -225.587447 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -709.295424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.295424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.295424 (E_RNA) where: Base-Base interactions energy: -492.307 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.873 local terms energy: -216.115299 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -58.163 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -577.784538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784538 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -177.664 Base-Backbone interact. energy: 1.216 local terms energy: -191.985818 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -500.376655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376655 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.270 local terms energy: -178.440832 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -454.690265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.690265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.690265 (E_RNA) where: Base-Base interactions energy: -277.467 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.842 local terms energy: -176.381259 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -258.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.783600 (E_RNA) where: Base-Base interactions energy: -117.462 where: short stacking energy: -86.590 Base-Backbone interact. energy: 3.227 local terms energy: -144.548471 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -904.503202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.503202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.503202 (E_RNA) where: Base-Base interactions energy: -628.013 where: short stacking energy: -284.142 Base-Backbone interact. energy: -1.624 local terms energy: -274.865837 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -873.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.690328 (E_RNA) where: Base-Base interactions energy: -591.494 where: short stacking energy: -265.520 Base-Backbone interact. energy: 1.792 local terms energy: -283.987765 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -76.524 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -824.514807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.514807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.514807 (E_RNA) where: Base-Base interactions energy: -549.900 where: short stacking energy: -257.567 Base-Backbone interact. energy: -1.535 local terms energy: -273.080712 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -75.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -783.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.675695 (E_RNA) where: Base-Base interactions energy: -521.220 where: short stacking energy: -233.982 Base-Backbone interact. energy: -0.689 local terms energy: -261.767087 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -786.577918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.577918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.577918 (E_RNA) where: Base-Base interactions energy: -537.162 where: short stacking energy: -222.608 Base-Backbone interact. energy: -1.319 local terms energy: -248.096798 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -747.135997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.135997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.135997 (E_RNA) where: Base-Base interactions energy: -508.651 where: short stacking energy: -216.945 Base-Backbone interact. energy: -0.920 local terms energy: -237.564619 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -58.831 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: 385 Temperature: 1.200000 Total energy: -543.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367363 (E_RNA) where: Base-Base interactions energy: -337.099 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.307 local terms energy: -205.960527 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -517.666274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666274 (E_RNA) where: Base-Base interactions energy: -333.709 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.483 local terms energy: -183.474752 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -447.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776210 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.883 local terms energy: -160.845483 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -21.213 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -231.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.223898 (E_RNA) where: Base-Base interactions energy: -96.355 where: short stacking energy: -67.773 Base-Backbone interact. energy: -1.458 local terms energy: -133.410552 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -903.439259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.439259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.439259 (E_RNA) where: Base-Base interactions energy: -629.360 where: short stacking energy: -281.202 Base-Backbone interact. energy: -1.323 local terms energy: -272.755934 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -77.962 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: 386 Temperature: 0.950000 Total energy: -884.584838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.584838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.584838 (E_RNA) where: Base-Base interactions energy: -602.805 where: short stacking energy: -272.928 Base-Backbone interact. energy: -0.521 local terms energy: -281.259550 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -81.476 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -833.722410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.722410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.722410 (E_RNA) where: Base-Base interactions energy: -570.009 where: short stacking energy: -269.058 Base-Backbone interact. energy: -1.022 local terms energy: -262.690829 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -782.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.956786 (E_RNA) where: Base-Base interactions energy: -531.155 where: short stacking energy: -227.864 Base-Backbone interact. energy: -0.245 local terms energy: -251.557312 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -796.726425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.726425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.726425 (E_RNA) where: Base-Base interactions energy: -549.870 where: short stacking energy: -241.772 Base-Backbone interact. energy: -1.634 local terms energy: -245.222716 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -71.280 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -746.831271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.831271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.831271 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -221.262 Base-Backbone interact. energy: -2.392 local terms energy: -245.957452 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -589.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177147 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -184.408 Base-Backbone interact. energy: 4.319 local terms energy: -194.709488 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -531.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218796 (E_RNA) where: Base-Base interactions energy: -348.322 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.572 local terms energy: -182.324347 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -30.897 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -451.667095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667095 (E_RNA) where: Base-Base interactions energy: -275.919 where: short stacking energy: -122.004 Base-Backbone interact. energy: -1.463 local terms energy: -174.285118 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -219.671287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671287 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.793 local terms energy: -152.047001 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -917.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.824214 (E_RNA) where: Base-Base interactions energy: -635.528 where: short stacking energy: -275.570 Base-Backbone interact. energy: -1.182 local terms energy: -281.114042 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -82.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -879.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.803581 (E_RNA) where: Base-Base interactions energy: -601.824 where: short stacking energy: -284.175 Base-Backbone interact. energy: -0.747 local terms energy: -277.232730 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -87.177 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -816.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.929691 (E_RNA) where: Base-Base interactions energy: -564.092 where: short stacking energy: -236.354 Base-Backbone interact. energy: -1.933 local terms energy: -250.903813 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -772.518047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.518047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.518047 (E_RNA) where: Base-Base interactions energy: -529.866 where: short stacking energy: -226.582 Base-Backbone interact. energy: -0.543 local terms energy: -242.108791 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -58.103 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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -767.658022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.658022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.658022 (E_RNA) where: Base-Base interactions energy: -516.944 where: short stacking energy: -227.717 Base-Backbone interact. energy: -0.436 local terms energy: -250.277747 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -64.134 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -713.616903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.616903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.616903 (E_RNA) where: Base-Base interactions energy: -470.588 where: short stacking energy: -226.106 Base-Backbone interact. energy: -0.828 local terms energy: -242.200701 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -532.944511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944511 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.613 local terms energy: -179.308562 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -537.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413220 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -156.941 Base-Backbone interact. energy: -1.681 local terms energy: -188.482314 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -501.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744123 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -157.307 Base-Backbone interact. energy: 2.513 local terms energy: -184.799282 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -25.385 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: 387 Temperature: 1.350000 Total energy: -236.574531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.574531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.574531 (E_RNA) where: Base-Base interactions energy: -93.336 where: short stacking energy: -84.777 Base-Backbone interact. energy: 2.933 local terms energy: -146.171801 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -0.322 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -898.643428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.643428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.643428 (E_RNA) where: Base-Base interactions energy: -615.191 where: short stacking energy: -271.442 Base-Backbone interact. energy: -0.541 local terms energy: -282.911134 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -854.833128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.833128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.833128 (E_RNA) where: Base-Base interactions energy: -588.739 where: short stacking energy: -261.786 Base-Backbone interact. energy: -1.619 local terms energy: -264.475179 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -77.975 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -822.427830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.427830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.427830 (E_RNA) where: Base-Base interactions energy: -569.855 where: short stacking energy: -264.830 Base-Backbone interact. energy: -1.107 local terms energy: -251.465234 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -71.492 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -799.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.013558 (E_RNA) where: Base-Base interactions energy: -538.476 where: short stacking energy: -233.078 Base-Backbone interact. energy: -0.133 local terms energy: -260.404541 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -766.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.401778 (E_RNA) where: Base-Base interactions energy: -523.531 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.945 local terms energy: -241.925762 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -69.032 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -736.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.594305 (E_RNA) where: Base-Base interactions energy: -503.447 where: short stacking energy: -228.952 Base-Backbone interact. energy: -2.208 local terms energy: -230.938756 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -563.566549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566549 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.077 local terms energy: -192.473438 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -520.109581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109581 (E_RNA) where: Base-Base interactions energy: -309.091 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.683 local terms energy: -209.335622 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -25.251 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -493.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381530 (E_RNA) where: Base-Base interactions energy: -299.872 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.391 local terms energy: -193.119087 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -29.352 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: 388 Temperature: 1.350000 Total energy: -222.553601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.553601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.553601 (E_RNA) where: Base-Base interactions energy: -85.972 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.230 local terms energy: -136.351196 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 4.833 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -884.571769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.571769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.571769 (E_RNA) where: Base-Base interactions energy: -604.523 where: short stacking energy: -249.223 Base-Backbone interact. energy: -3.764 local terms energy: -276.284937 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -865.119074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.119074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.119074 (E_RNA) where: Base-Base interactions energy: -587.779 where: short stacking energy: -274.357 Base-Backbone interact. energy: -1.575 local terms energy: -275.765687 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -77.922 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -843.734327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.734327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.734327 (E_RNA) where: Base-Base interactions energy: -585.563 where: short stacking energy: -263.370 Base-Backbone interact. energy: -1.440 local terms energy: -256.731414 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -789.297108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.297108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.297108 (E_RNA) where: Base-Base interactions energy: -536.080 where: short stacking energy: -243.618 Base-Backbone interact. energy: -0.437 local terms energy: -252.780074 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -747.014016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.014016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.014016 (E_RNA) where: Base-Base interactions energy: -517.770 where: short stacking energy: -232.383 Base-Backbone interact. energy: -0.038 local terms energy: -229.206400 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -742.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.124754 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.955 local terms energy: -245.070145 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -579.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994655 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -159.583 Base-Backbone interact. energy: 2.332 local terms energy: -215.739262 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -538.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881567 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.541 local terms energy: -178.177918 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -556.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696571 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.260 local terms energy: -177.935109 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -252.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.327415 (E_RNA) where: Base-Base interactions energy: -121.562 where: short stacking energy: -77.038 Base-Backbone interact. energy: 0.188 local terms energy: -130.953775 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: 9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -911.244354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.244354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.244354 (E_RNA) where: Base-Base interactions energy: -615.820 where: short stacking energy: -271.010 Base-Backbone interact. energy: -1.505 local terms energy: -293.919283 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -869.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.356733 (E_RNA) where: Base-Base interactions energy: -605.017 where: short stacking energy: -261.425 Base-Backbone interact. energy: -0.511 local terms energy: -263.828180 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -73.047 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -810.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.555398 (E_RNA) where: Base-Base interactions energy: -558.999 where: short stacking energy: -234.860 Base-Backbone interact. energy: -1.597 local terms energy: -249.959520 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -61.722 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -802.037149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.037149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.037149 (E_RNA) where: Base-Base interactions energy: -537.757 where: short stacking energy: -242.787 Base-Backbone interact. energy: -1.439 local terms energy: -262.841759 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -751.089237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.089237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.089237 (E_RNA) where: Base-Base interactions energy: -493.272 where: short stacking energy: -213.568 Base-Backbone interact. energy: -1.807 local terms energy: -256.009903 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -701.364506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.364506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.364506 (E_RNA) where: Base-Base interactions energy: -478.229 where: short stacking energy: -207.530 Base-Backbone interact. energy: -0.780 local terms energy: -222.355805 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -583.751316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751316 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.872 local terms energy: -202.839342 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.285452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285452 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -159.873 Base-Backbone interact. energy: 0.122 local terms energy: -196.797669 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -551.165218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165218 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.156 local terms energy: -195.558240 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -33.997 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -222.558950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.558950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.558950 (E_RNA) where: Base-Base interactions energy: -75.694 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.251 local terms energy: -146.614695 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -1.147 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -893.441015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.441015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.441015 (E_RNA) where: Base-Base interactions energy: -606.249 where: short stacking energy: -271.954 Base-Backbone interact. energy: -0.596 local terms energy: -286.595862 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -863.972634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.972634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.972634 (E_RNA) where: Base-Base interactions energy: -603.705 where: short stacking energy: -249.590 Base-Backbone interact. energy: -1.587 local terms energy: -258.680422 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -75.968 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: 391 Temperature: 1.000000 Total energy: -798.842827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.842827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.842827 (E_RNA) where: Base-Base interactions energy: -537.249 where: short stacking energy: -236.463 Base-Backbone interact. energy: -0.430 local terms energy: -261.163422 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -794.937940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.937940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.937940 (E_RNA) where: Base-Base interactions energy: -546.616 where: short stacking energy: -235.215 Base-Backbone interact. energy: -0.417 local terms energy: -247.905186 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -37.321 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -744.964026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.964026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.964026 (E_RNA) where: Base-Base interactions energy: -498.086 where: short stacking energy: -208.956 Base-Backbone interact. energy: -0.443 local terms energy: -246.434642 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -62.654 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -714.073239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.073239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.073239 (E_RNA) where: Base-Base interactions energy: -478.508 where: short stacking energy: -219.009 Base-Backbone interact. energy: -0.101 local terms energy: -235.464254 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -621.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.192200 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -191.547 Base-Backbone interact. energy: -1.278 local terms energy: -223.375242 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -554.886551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886551 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -157.140 Base-Backbone interact. energy: -1.611 local terms energy: -187.242324 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -28.797 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: 391 Temperature: 1.300000 Total energy: -525.229714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229714 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -154.356 Base-Backbone interact. energy: 0.044 local terms energy: -190.883148 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -237.273967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.273967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.273967 (E_RNA) where: Base-Base interactions energy: -84.974 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.390 local terms energy: -151.909887 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -878.343823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.343823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.343823 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -264.747 Base-Backbone interact. energy: -1.434 local terms energy: -275.396289 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -71.904 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: 392 Temperature: 0.950000 Total energy: -884.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.029439 (E_RNA) where: Base-Base interactions energy: -619.865 where: short stacking energy: -271.042 Base-Backbone interact. energy: -2.054 local terms energy: -262.110698 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -74.805 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -811.676756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.676756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.676756 (E_RNA) where: Base-Base interactions energy: -555.291 where: short stacking energy: -248.236 Base-Backbone interact. energy: -0.008 local terms energy: -256.377719 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -791.804177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.804177 (E_RNA) where: Base-Base interactions energy: -531.990 where: short stacking energy: -224.967 Base-Backbone interact. energy: 2.652 local terms energy: -262.466670 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -65.661 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -747.371837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.371837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.371837 (E_RNA) where: Base-Base interactions energy: -503.556 where: short stacking energy: -217.959 Base-Backbone interact. energy: -2.192 local terms energy: -241.623376 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -62.443 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -701.248926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.248926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.248926 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -212.724 Base-Backbone interact. energy: -1.145 local terms energy: -246.727261 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -58.348 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -565.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787834 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.833 local terms energy: -190.723480 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.940 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: 392 Temperature: 1.250000 Total energy: -577.457330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457330 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -184.674 Base-Backbone interact. energy: -1.069 local terms energy: -178.346419 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -38.261 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -519.882350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882350 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -148.547 Base-Backbone interact. energy: 0.244 local terms energy: -189.774654 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -231.864364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.864364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.864364 (E_RNA) where: Base-Base interactions energy: -78.317 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.807 local terms energy: -152.740272 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: 8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -869.552078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.552078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.552078 (E_RNA) where: Base-Base interactions energy: -594.112 where: short stacking energy: -248.342 Base-Backbone interact. energy: -2.703 local terms energy: -272.736750 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -77.905 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -876.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.210478 (E_RNA) where: Base-Base interactions energy: -589.042 where: short stacking energy: -265.243 Base-Backbone interact. energy: -2.160 local terms energy: -285.008426 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -817.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.316366 (E_RNA) where: Base-Base interactions energy: -552.383 where: short stacking energy: -256.374 Base-Backbone interact. energy: -0.794 local terms energy: -264.139793 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -791.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.673901 (E_RNA) where: Base-Base interactions energy: -530.032 where: short stacking energy: -241.052 Base-Backbone interact. energy: -1.371 local terms energy: -260.270619 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -42.420 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -783.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.413647 (E_RNA) where: Base-Base interactions energy: -537.247 where: short stacking energy: -244.584 Base-Backbone interact. energy: -1.355 local terms energy: -244.811334 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -683.580954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.580954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.580954 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -205.992 Base-Backbone interact. energy: -2.182 local terms energy: -231.831296 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -55.444 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -597.191145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191145 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.257 local terms energy: -213.016554 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -38.528 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: 393 Temperature: 1.250000 Total energy: -567.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254839 (E_RNA) where: Base-Base interactions energy: -361.243 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.135 local terms energy: -205.876966 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -556.684457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684457 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -171.575 Base-Backbone interact. energy: -1.878 local terms energy: -175.334992 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -35.563 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -227.408782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.408782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.408782 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.279 local terms energy: -141.339943 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -908.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.054347 (E_RNA) where: Base-Base interactions energy: -601.321 where: short stacking energy: -261.250 Base-Backbone interact. energy: -3.757 local terms energy: -302.975785 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -84.636 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -857.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.838320 (E_RNA) where: Base-Base interactions energy: -587.847 where: short stacking energy: -266.293 Base-Backbone interact. energy: -1.475 local terms energy: -268.515659 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -69.725 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -833.178186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.178186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.178186 (E_RNA) where: Base-Base interactions energy: -581.348 where: short stacking energy: -238.453 Base-Backbone interact. energy: 0.550 local terms energy: -252.380126 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.221 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -796.577845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.577845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.577845 (E_RNA) where: Base-Base interactions energy: -539.053 where: short stacking energy: -230.921 Base-Backbone interact. energy: -0.128 local terms energy: -257.396764 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -66.772 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -762.213606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.213606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.213606 (E_RNA) where: Base-Base interactions energy: -527.412 where: short stacking energy: -229.225 Base-Backbone interact. energy: -1.543 local terms energy: -233.258714 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -676.979978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.979978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.979978 (E_RNA) where: Base-Base interactions energy: -452.869 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.980 local terms energy: -223.130284 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -587.894596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894596 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -167.501 Base-Backbone interact. energy: 0.100 local terms energy: -204.273712 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -597.197689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197689 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -167.739 Base-Backbone interact. energy: 1.002 local terms energy: -187.228800 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -31.785 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.105014 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -142.642 Base-Backbone interact. energy: -1.074 local terms energy: -211.115444 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -218.627489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627489 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.824 local terms energy: -150.659900 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -901.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.116954 (E_RNA) where: Base-Base interactions energy: -602.750 where: short stacking energy: -265.043 Base-Backbone interact. energy: -2.167 local terms energy: -296.200124 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -870.215996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.215996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.215996 (E_RNA) where: Base-Base interactions energy: -582.370 where: short stacking energy: -256.399 Base-Backbone interact. energy: 1.011 local terms energy: -288.857760 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -825.446855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.446855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.446855 (E_RNA) where: Base-Base interactions energy: -564.154 where: short stacking energy: -251.409 Base-Backbone interact. energy: -0.043 local terms energy: -261.249790 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -798.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.133827 (E_RNA) where: Base-Base interactions energy: -540.417 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.082 local terms energy: -256.635008 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -58.171 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -721.008733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.008733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.008733 (E_RNA) where: Base-Base interactions energy: -481.242 where: short stacking energy: -214.915 Base-Backbone interact. energy: 0.510 local terms energy: -240.277397 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -691.820452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.820452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.820452 (E_RNA) where: Base-Base interactions energy: -460.597 where: short stacking energy: -207.574 Base-Backbone interact. energy: -0.710 local terms energy: -230.513650 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -599.861191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861191 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -179.994 Base-Backbone interact. energy: -1.127 local terms energy: -220.548754 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -31.866 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -539.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379649 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.991 local terms energy: -187.401076 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -21.416 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -582.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474069 (E_RNA) where: Base-Base interactions energy: -385.904 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.314 local terms energy: -196.255914 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -226.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386140 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -81.428 Base-Backbone interact. energy: 2.104 local terms energy: -132.875614 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -898.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.079273 (E_RNA) where: Base-Base interactions energy: -616.168 where: short stacking energy: -269.805 Base-Backbone interact. energy: -1.585 local terms energy: -280.325938 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -893.152190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.152190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.152190 (E_RNA) where: Base-Base interactions energy: -609.688 where: short stacking energy: -270.980 Base-Backbone interact. energy: -2.500 local terms energy: -280.964374 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -837.083791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.083791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.083791 (E_RNA) where: Base-Base interactions energy: -565.052 where: short stacking energy: -237.687 Base-Backbone interact. energy: 3.240 local terms energy: -275.271368 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -752.966728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.966728 (E_RNA) where: Base-Base interactions energy: -508.783 where: short stacking energy: -227.694 Base-Backbone interact. energy: -1.933 local terms energy: -242.251222 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -56.096 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -733.126639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.126639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.126639 (E_RNA) where: Base-Base interactions energy: -489.731 where: short stacking energy: -221.339 Base-Backbone interact. energy: -0.222 local terms energy: -243.173428 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -64.228 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -715.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.477656 (E_RNA) where: Base-Base interactions energy: -479.103 where: short stacking energy: -207.753 Base-Backbone interact. energy: 0.477 local terms energy: -236.851636 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -588.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509643 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -165.439 Base-Backbone interact. energy: 1.731 local terms energy: -207.522733 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -524.610892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610892 (E_RNA) where: Base-Base interactions energy: -332.385 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.989 local terms energy: -191.236749 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.935943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935943 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.943 local terms energy: -191.533645 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -238.476461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476461 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.265 local terms energy: -137.117711 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -900.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.257735 (E_RNA) where: Base-Base interactions energy: -606.010 where: short stacking energy: -276.108 Base-Backbone interact. energy: -0.455 local terms energy: -293.793184 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -79.201 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -863.365682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.365682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.365682 (E_RNA) where: Base-Base interactions energy: -590.020 where: short stacking energy: -242.087 Base-Backbone interact. energy: -0.864 local terms energy: -272.481750 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -822.765665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.765665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.765665 (E_RNA) where: Base-Base interactions energy: -588.410 where: short stacking energy: -240.919 Base-Backbone interact. energy: -0.348 local terms energy: -234.007234 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -67.149 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -748.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.947641 (E_RNA) where: Base-Base interactions energy: -506.615 where: short stacking energy: -212.567 Base-Backbone interact. energy: 0.813 local terms energy: -243.146102 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -63.176 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -705.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.701557 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -218.453 Base-Backbone interact. energy: -0.289 local terms energy: -231.803691 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -40.315 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -736.686441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.686441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.686441 (E_RNA) where: Base-Base interactions energy: -489.308 where: short stacking energy: -228.422 Base-Backbone interact. energy: -0.135 local terms energy: -247.243030 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -600.246682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246682 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.973 local terms energy: -175.136208 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -28.843 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -599.632548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632548 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -180.496 Base-Backbone interact. energy: -0.239 local terms energy: -211.127543 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -505.055695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.055695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.055695 (E_RNA) where: Base-Base interactions energy: -334.389 where: short stacking energy: -156.910 Base-Backbone interact. energy: -1.413 local terms energy: -169.254025 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -233.635882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.635882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.635882 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -58.628 Base-Backbone interact. energy: 0.882 local terms energy: -165.888805 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -902.215453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.215453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.215453 (E_RNA) where: Base-Base interactions energy: -617.850 where: short stacking energy: -268.475 Base-Backbone interact. energy: 0.131 local terms energy: -284.496359 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -862.382247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.382247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.382247 (E_RNA) where: Base-Base interactions energy: -602.128 where: short stacking energy: -268.523 Base-Backbone interact. energy: -0.851 local terms energy: -259.403444 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -74.981 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: 398 Temperature: 1.000000 Total energy: -845.341455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.341455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.341455 (E_RNA) where: Base-Base interactions energy: -583.677 where: short stacking energy: -264.168 Base-Backbone interact. energy: 0.835 local terms energy: -262.498549 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -785.668905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.668905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.668905 (E_RNA) where: Base-Base interactions energy: -537.534 where: short stacking energy: -227.658 Base-Backbone interact. energy: -0.416 local terms energy: -247.718485 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -707.079448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.079448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.079448 (E_RNA) where: Base-Base interactions energy: -468.001 where: short stacking energy: -212.630 Base-Backbone interact. energy: -0.441 local terms energy: -238.636888 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -51.097 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -740.042239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.042239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.042239 (E_RNA) where: Base-Base interactions energy: -501.383 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.115 local terms energy: -238.543870 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.210325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.210325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210325 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -181.688 Base-Backbone interact. energy: 3.739 local terms energy: -200.030679 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -39.481 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676305 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -143.890 Base-Backbone interact. energy: 1.146 local terms energy: -193.877538 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.016042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.016042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.016042 (E_RNA) where: Base-Base interactions energy: -320.355 where: short stacking energy: -146.900 Base-Backbone interact. energy: -2.855 local terms energy: -175.805428 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -14.169 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -238.070286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.070286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.070286 (E_RNA) where: Base-Base interactions energy: -93.717 where: short stacking energy: -60.466 Base-Backbone interact. energy: -1.562 local terms energy: -142.790877 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: 10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -896.367292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.367292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.367292 (E_RNA) where: Base-Base interactions energy: -610.207 where: short stacking energy: -276.380 Base-Backbone interact. energy: -1.889 local terms energy: -284.271054 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -879.102309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.102309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.102309 (E_RNA) where: Base-Base interactions energy: -600.976 where: short stacking energy: -254.216 Base-Backbone interact. energy: -1.469 local terms energy: -276.658065 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -76.048 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -817.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.008761 (E_RNA) where: Base-Base interactions energy: -562.140 where: short stacking energy: -255.908 Base-Backbone interact. energy: -1.109 local terms energy: -253.759912 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -764.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.855940 (E_RNA) where: Base-Base interactions energy: -515.314 where: short stacking energy: -240.778 Base-Backbone interact. energy: 0.192 local terms energy: -249.733053 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -60.089 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -718.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.585468 (E_RNA) where: Base-Base interactions energy: -473.896 where: short stacking energy: -206.714 Base-Backbone interact. energy: -0.658 local terms energy: -244.031624 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -57.965 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -729.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.815683 (E_RNA) where: Base-Base interactions energy: -486.533 where: short stacking energy: -216.295 Base-Backbone interact. energy: 0.126 local terms energy: -243.408601 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -62.267 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -596.631708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631708 (E_RNA) where: Base-Base interactions energy: -377.592 where: short stacking energy: -178.267 Base-Backbone interact. energy: -1.879 local terms energy: -217.160619 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -499.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926951 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -139.547 Base-Backbone interact. energy: -1.033 local terms energy: -186.780596 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -520.353971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.353971 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -151.406 Base-Backbone interact. energy: -1.301 local terms energy: -172.436049 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -27.653 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: 399 Temperature: 1.350000 Total energy: -237.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.474291 (E_RNA) where: Base-Base interactions energy: -99.490 where: short stacking energy: -80.370 Base-Backbone interact. energy: 2.324 local terms energy: -140.308081 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -897.576876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.576876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.576876 (E_RNA) where: Base-Base interactions energy: -620.056 where: short stacking energy: -280.274 Base-Backbone interact. energy: -2.524 local terms energy: -274.996960 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -890.877818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.877818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.877818 (E_RNA) where: Base-Base interactions energy: -607.949 where: short stacking energy: -274.316 Base-Backbone interact. energy: -1.951 local terms energy: -280.978395 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -80.838 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -825.280977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.280977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.280977 (E_RNA) where: Base-Base interactions energy: -559.608 where: short stacking energy: -252.559 Base-Backbone interact. energy: 1.126 local terms energy: -266.799023 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -786.171902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.171902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.171902 (E_RNA) where: Base-Base interactions energy: -530.297 where: short stacking energy: -219.131 Base-Backbone interact. energy: -1.307 local terms energy: -254.568624 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -38.194 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -752.539771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.539771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.539771 (E_RNA) where: Base-Base interactions energy: -515.913 where: short stacking energy: -227.505 Base-Backbone interact. energy: 2.581 local terms energy: -239.207664 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -682.834109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.834109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.834109 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -200.448 Base-Backbone interact. energy: 3.499 local terms energy: -225.270592 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -590.943289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943289 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.838 local terms energy: -216.822217 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -508.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.280808 (E_RNA) where: Base-Base interactions energy: -331.871 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.865 local terms energy: -175.545139 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -468.956073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.956073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956073 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -123.900 Base-Backbone interact. energy: -1.489 local terms energy: -188.734653 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -239.698144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.698144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.698144 (E_RNA) where: Base-Base interactions energy: -80.328 where: short stacking energy: -69.712 Base-Backbone interact. energy: 0.998 local terms energy: -160.368410 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -888.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.912059 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -268.325 Base-Backbone interact. energy: -2.143 local terms energy: -287.417654 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -860.171772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.171772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.171772 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -244.572 Base-Backbone interact. energy: -1.694 local terms energy: -278.889641 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -844.212199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.212199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.212199 (E_RNA) where: Base-Base interactions energy: -575.292 where: short stacking energy: -257.849 Base-Backbone interact. energy: -0.905 local terms energy: -268.014693 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -75.020 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -786.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.999889 (E_RNA) where: Base-Base interactions energy: -527.616 where: short stacking energy: -237.551 Base-Backbone interact. energy: -1.204 local terms energy: -258.180560 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -774.892071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.892071 (E_RNA) where: Base-Base interactions energy: -534.563 where: short stacking energy: -223.828 Base-Backbone interact. energy: -0.413 local terms energy: -239.916359 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -685.729019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.729019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.729019 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.488 local terms energy: -234.006309 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -578.244852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244852 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -163.928 Base-Backbone interact. energy: -1.148 local terms energy: -204.909825 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -36.797 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: 401 Temperature: 1.250000 Total energy: -552.429105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429105 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -163.714 Base-Backbone interact. energy: 0.416 local terms energy: -186.361363 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -36.788 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -463.655284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.655284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.655284 (E_RNA) where: Base-Base interactions energy: -282.916 where: short stacking energy: -131.510 Base-Backbone interact. energy: -2.366 local terms energy: -178.373044 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -219.250015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.250015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.250015 (E_RNA) where: Base-Base interactions energy: -68.490 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.981 local terms energy: -149.779327 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -906.757376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.757376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.757376 (E_RNA) where: Base-Base interactions energy: -617.377 where: short stacking energy: -283.491 Base-Backbone interact. energy: -0.980 local terms energy: -288.400665 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -866.814863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.814863 (E_RNA) where: Base-Base interactions energy: -592.409 where: short stacking energy: -254.807 Base-Backbone interact. energy: -0.574 local terms energy: -273.832195 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -80.188 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -785.243329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.243329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.243329 (E_RNA) where: Base-Base interactions energy: -536.492 where: short stacking energy: -252.513 Base-Backbone interact. energy: 3.118 local terms energy: -251.868946 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -63.058 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -821.035829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.035829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.035829 (E_RNA) where: Base-Base interactions energy: -565.258 where: short stacking energy: -230.409 Base-Backbone interact. energy: -1.871 local terms energy: -253.907096 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -69.359 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -775.025527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.025527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.025527 (E_RNA) where: Base-Base interactions energy: -519.021 where: short stacking energy: -225.567 Base-Backbone interact. energy: -1.067 local terms energy: -254.937351 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -682.052805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.052805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.052805 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.873 local terms energy: -254.411527 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -629.949186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.949186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.949186 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -190.537 Base-Backbone interact. energy: -0.030 local terms energy: -229.742664 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -556.104726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104726 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -157.657 Base-Backbone interact. energy: -2.046 local terms energy: -196.760305 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -40.372 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -494.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673592 (E_RNA) where: Base-Base interactions energy: -320.172 where: short stacking energy: -127.389 Base-Backbone interact. energy: -1.145 local terms energy: -173.356351 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -234.299455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.299455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.299455 (E_RNA) where: Base-Base interactions energy: -92.491 where: short stacking energy: -80.540 Base-Backbone interact. energy: 0.449 local terms energy: -142.257607 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -899.000360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.000360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.000360 (E_RNA) where: Base-Base interactions energy: -623.835 where: short stacking energy: -270.871 Base-Backbone interact. energy: -1.338 local terms energy: -273.827563 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -46.540 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -868.974880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.974880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.974880 (E_RNA) where: Base-Base interactions energy: -608.795 where: short stacking energy: -244.715 Base-Backbone interact. energy: 0.017 local terms energy: -260.196756 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -789.596363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.596363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.596363 (E_RNA) where: Base-Base interactions energy: -521.970 where: short stacking energy: -226.608 Base-Backbone interact. energy: -1.735 local terms energy: -265.890701 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -64.824 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -774.224244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.224244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.224244 (E_RNA) where: Base-Base interactions energy: -529.949 where: short stacking energy: -236.021 Base-Backbone interact. energy: -1.136 local terms energy: -243.139280 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -782.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.039677 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -228.692 Base-Backbone interact. energy: 0.126 local terms energy: -247.112420 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -66.255 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -645.832569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.832569 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -191.737 Base-Backbone interact. energy: -0.293 local terms energy: -225.806409 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -609.205688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205688 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -198.006 Base-Backbone interact. energy: -0.298 local terms energy: -206.083033 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -555.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225438 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.647 local terms energy: -205.205230 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -486.744459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744459 (E_RNA) where: Base-Base interactions energy: -307.350 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.422 local terms energy: -178.973006 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -240.694660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.694660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.694660 (E_RNA) where: Base-Base interactions energy: -83.951 where: short stacking energy: -75.944 Base-Backbone interact. energy: -0.992 local terms energy: -155.752312 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -888.150542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.150542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.150542 (E_RNA) where: Base-Base interactions energy: -612.795 where: short stacking energy: -262.945 Base-Backbone interact. energy: -0.150 local terms energy: -275.206463 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -844.985712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.985712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.985712 (E_RNA) where: Base-Base interactions energy: -587.467 where: short stacking energy: -252.768 Base-Backbone interact. energy: -1.999 local terms energy: -255.519683 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -791.061462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.061462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.061462 (E_RNA) where: Base-Base interactions energy: -529.309 where: short stacking energy: -245.658 Base-Backbone interact. energy: -1.191 local terms energy: -260.561951 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -70.754 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -791.776845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.776845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.776845 (E_RNA) where: Base-Base interactions energy: -549.140 where: short stacking energy: -241.003 Base-Backbone interact. energy: -0.346 local terms energy: -242.290873 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -71.347 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -786.984017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.984017 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -227.941 Base-Backbone interact. energy: -0.576 local terms energy: -265.998197 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -708.453591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.453591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.453591 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -222.248 Base-Backbone interact. energy: -0.656 local terms energy: -232.619280 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -601.224332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224332 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -181.003 Base-Backbone interact. energy: 1.178 local terms energy: -209.118500 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -528.776160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776160 (E_RNA) where: Base-Base interactions energy: -335.304 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.814 local terms energy: -192.657891 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -28.306 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -476.604680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.604680 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -134.881 Base-Backbone interact. energy: -1.055 local terms energy: -174.194802 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -215.270072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270072 (E_RNA) where: Base-Base interactions energy: -84.701 where: short stacking energy: -68.863 Base-Backbone interact. energy: -2.756 local terms energy: -127.813202 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -900.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.718077 (E_RNA) where: Base-Base interactions energy: -605.090 where: short stacking energy: -276.168 Base-Backbone interact. energy: -1.720 local terms energy: -293.908599 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -849.633911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.633911 (E_RNA) where: Base-Base interactions energy: -599.781 where: short stacking energy: -246.141 Base-Backbone interact. energy: -1.197 local terms energy: -248.656049 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -775.582478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.582478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.582478 (E_RNA) where: Base-Base interactions energy: -522.054 where: short stacking energy: -243.272 Base-Backbone interact. energy: -1.605 local terms energy: -251.922819 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -776.886677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.886677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.886677 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -233.574 Base-Backbone interact. energy: 0.070 local terms energy: -239.222133 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -37.878 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: 405 Temperature: 1.100000 Total energy: -797.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.974754 (E_RNA) where: Base-Base interactions energy: -538.590 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.902 local terms energy: -258.483012 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -705.140384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.140384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.140384 (E_RNA) where: Base-Base interactions energy: -470.894 where: short stacking energy: -204.390 Base-Backbone interact. energy: 0.747 local terms energy: -234.993150 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -575.239345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239345 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.393 local terms energy: -208.787246 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -31.972 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -529.361847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.361847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361847 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -156.672 Base-Backbone interact. energy: 5.044 local terms energy: -174.245034 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -497.152331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.152331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.152331 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -150.251 Base-Backbone interact. energy: 1.503 local terms energy: -172.639021 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -30.111 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: 405 Temperature: 1.350000 Total energy: -235.846436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.846436 (E_RNA) where: Base-Base interactions energy: -99.527 where: short stacking energy: -75.176 Base-Backbone interact. energy: 2.817 local terms energy: -139.136595 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -883.250491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.250491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.250491 (E_RNA) where: Base-Base interactions energy: -603.017 where: short stacking energy: -275.907 Base-Backbone interact. energy: -1.416 local terms energy: -278.817507 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -81.367 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -869.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.378287 (E_RNA) where: Base-Base interactions energy: -606.990 where: short stacking energy: -266.971 Base-Backbone interact. energy: -1.605 local terms energy: -260.783823 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -776.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.490181 (E_RNA) where: Base-Base interactions energy: -527.554 where: short stacking energy: -223.461 Base-Backbone interact. energy: -2.974 local terms energy: -245.961697 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -62.282 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -762.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.757215 (E_RNA) where: Base-Base interactions energy: -512.349 where: short stacking energy: -223.752 Base-Backbone interact. energy: -0.565 local terms energy: -249.843606 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -808.516943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.516943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.516943 (E_RNA) where: Base-Base interactions energy: -557.177 where: short stacking energy: -247.650 Base-Backbone interact. energy: -0.781 local terms energy: -250.559143 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -76.025 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -710.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.948196 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -230.030 Base-Backbone interact. energy: -0.152 local terms energy: -237.146957 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -564.297157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297157 (E_RNA) where: Base-Base interactions energy: -358.244 where: short stacking energy: -168.692 Base-Backbone interact. energy: -1.079 local terms energy: -204.974447 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -41.757 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -515.106130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106130 (E_RNA) where: Base-Base interactions energy: -325.389 where: short stacking energy: -157.242 Base-Backbone interact. energy: -1.545 local terms energy: -188.172263 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -23.281 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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -497.188014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188014 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -149.993 Base-Backbone interact. energy: 2.312 local terms energy: -167.889183 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -232.141402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141402 (E_RNA) where: Base-Base interactions energy: -86.789 where: short stacking energy: -73.363 Base-Backbone interact. energy: -1.981 local terms energy: -143.371625 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -879.641759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.641759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.641759 (E_RNA) where: Base-Base interactions energy: -610.260 where: short stacking energy: -258.725 Base-Backbone interact. energy: -0.306 local terms energy: -269.075615 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -895.302675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.302675 (E_RNA) where: Base-Base interactions energy: -611.530 where: short stacking energy: -261.806 Base-Backbone interact. energy: -0.968 local terms energy: -282.804073 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -78.074 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: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -754.598197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.598197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.598197 (E_RNA) where: Base-Base interactions energy: -502.874 where: short stacking energy: -222.121 Base-Backbone interact. energy: 0.279 local terms energy: -252.003802 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -34.618 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -767.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.942758 (E_RNA) where: Base-Base interactions energy: -519.292 where: short stacking energy: -232.251 Base-Backbone interact. energy: -0.388 local terms energy: -248.263174 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -825.269548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.269548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.269548 (E_RNA) where: Base-Base interactions energy: -566.871 where: short stacking energy: -242.661 Base-Backbone interact. energy: -0.581 local terms energy: -257.817918 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -71.848 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -683.747271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.747271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.747271 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -194.850 Base-Backbone interact. energy: -0.927 local terms energy: -242.038177 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -36.139 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -564.598747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598747 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -174.811 Base-Backbone interact. energy: -2.089 local terms energy: -193.906649 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -528.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380465 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.471 local terms energy: -178.557614 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -521.082443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082443 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -155.896 Base-Backbone interact. energy: 0.919 local terms energy: -166.546895 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -225.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.403544 (E_RNA) where: Base-Base interactions energy: -84.887 where: short stacking energy: -49.551 Base-Backbone interact. energy: -1.801 local terms energy: -138.715704 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: 16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -895.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.549899 (E_RNA) where: Base-Base interactions energy: -598.252 where: short stacking energy: -259.955 Base-Backbone interact. energy: 0.111 local terms energy: -297.408623 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -80.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -874.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.380132 (E_RNA) where: Base-Base interactions energy: -607.589 where: short stacking energy: -268.535 Base-Backbone interact. energy: -3.228 local terms energy: -263.562454 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -81.288 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -762.652234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.652234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.652234 (E_RNA) where: Base-Base interactions energy: -516.768 where: short stacking energy: -228.396 Base-Backbone interact. energy: -0.341 local terms energy: -245.543313 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -66.056 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -745.369247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.369247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.369247 (E_RNA) where: Base-Base interactions energy: -505.230 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.242 local terms energy: -239.896612 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -39.237 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -798.742811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.742811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.742811 (E_RNA) where: Base-Base interactions energy: -551.743 where: short stacking energy: -223.896 Base-Backbone interact. energy: -1.144 local terms energy: -245.855445 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -60.127 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -647.133889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.133889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.133889 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -197.522 Base-Backbone interact. energy: 0.371 local terms energy: -210.378460 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -52.336 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -565.329446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329446 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.942 local terms energy: -213.742164 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -532.824416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824416 (E_RNA) where: Base-Base interactions energy: -332.056 where: short stacking energy: -163.326 Base-Backbone interact. energy: -1.282 local terms energy: -199.486468 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -507.587491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.587491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587491 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -143.236 Base-Backbone interact. energy: 5.308 local terms energy: -187.246561 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -266.165571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.165571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.165571 (E_RNA) where: Base-Base interactions energy: -119.788 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.665 local terms energy: -145.711673 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -900.689694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.689694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.689694 (E_RNA) where: Base-Base interactions energy: -615.372 where: short stacking energy: -268.965 Base-Backbone interact. energy: -1.366 local terms energy: -283.951399 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -81.028 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -875.089717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.089717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.089717 (E_RNA) where: Base-Base interactions energy: -597.194 where: short stacking energy: -257.869 Base-Backbone interact. energy: -1.803 local terms energy: -276.092430 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -791.710361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.710361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710361 (E_RNA) where: Base-Base interactions energy: -525.207 where: short stacking energy: -247.863 Base-Backbone interact. energy: -0.169 local terms energy: -266.334639 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -73.064 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -835.994934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.994934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.994934 (E_RNA) where: Base-Base interactions energy: -586.281 where: short stacking energy: -254.090 Base-Backbone interact. energy: -1.104 local terms energy: -248.609902 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -720.743510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.743510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.743510 (E_RNA) where: Base-Base interactions energy: -486.268 where: short stacking energy: -203.514 Base-Backbone interact. energy: -1.324 local terms energy: -233.151680 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -55.948 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -691.991635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.991635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.991635 (E_RNA) where: Base-Base interactions energy: -470.659 where: short stacking energy: -202.124 Base-Backbone interact. energy: -1.729 local terms energy: -219.603235 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -534.226111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226111 (E_RNA) where: Base-Base interactions energy: -348.685 where: short stacking energy: -160.903 Base-Backbone interact. energy: -1.081 local terms energy: -184.460554 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -593.022869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022869 (E_RNA) where: Base-Base interactions energy: -385.961 where: short stacking energy: -186.596 Base-Backbone interact. energy: -1.773 local terms energy: -205.288956 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -486.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387414 (E_RNA) where: Base-Base interactions energy: -313.483 where: short stacking energy: -137.696 Base-Backbone interact. energy: 1.291 local terms energy: -174.195790 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -18.796 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -223.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131474 (E_RNA) where: Base-Base interactions energy: -101.340 where: short stacking energy: -83.268 Base-Backbone interact. energy: 2.136 local terms energy: -123.927285 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -867.503562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.503562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.503562 (E_RNA) where: Base-Base interactions energy: -601.162 where: short stacking energy: -259.237 Base-Backbone interact. energy: -0.815 local terms energy: -265.527046 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -73.542 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -872.320697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.320697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.320697 (E_RNA) where: Base-Base interactions energy: -608.883 where: short stacking energy: -257.372 Base-Backbone interact. energy: -1.723 local terms energy: -261.714704 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -73.640 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -815.797793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.797793 (E_RNA) where: Base-Base interactions energy: -547.753 where: short stacking energy: -243.700 Base-Backbone interact. energy: -0.875 local terms energy: -267.169536 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -816.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.063120 (E_RNA) where: Base-Base interactions energy: -571.115 where: short stacking energy: -259.674 Base-Backbone interact. energy: 0.633 local terms energy: -245.581435 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -64.166 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -737.132877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.132877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.132877 (E_RNA) where: Base-Base interactions energy: -498.038 where: short stacking energy: -230.231 Base-Backbone interact. energy: -1.972 local terms energy: -237.123531 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -661.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.545005 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -198.873 Base-Backbone interact. energy: 0.013 local terms energy: -222.729203 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -618.023121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.023121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023121 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -182.173 Base-Backbone interact. energy: -1.680 local terms energy: -192.969304 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -25.010 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -516.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836743 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -137.331 Base-Backbone interact. energy: 1.567 local terms energy: -204.233136 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -490.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.047595 (E_RNA) where: Base-Base interactions energy: -309.844 where: short stacking energy: -146.330 Base-Backbone interact. energy: 0.060 local terms energy: -180.263208 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -38.517 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: 410 Temperature: 1.350000 Total energy: -213.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657828 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.943 local terms energy: -136.116772 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -882.960060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.960060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.960060 (E_RNA) where: Base-Base interactions energy: -597.407 where: short stacking energy: -269.989 Base-Backbone interact. energy: -1.153 local terms energy: -284.399604 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -874.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.863648 (E_RNA) where: Base-Base interactions energy: -600.447 where: short stacking energy: -255.020 Base-Backbone interact. energy: -3.453 local terms energy: -270.963542 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -74.155 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -830.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.964209 (E_RNA) where: Base-Base interactions energy: -553.918 where: short stacking energy: -253.224 Base-Backbone interact. energy: -2.592 local terms energy: -274.454402 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -73.663 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -815.935490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.935490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.935490 (E_RNA) where: Base-Base interactions energy: -565.566 where: short stacking energy: -231.580 Base-Backbone interact. energy: -0.075 local terms energy: -250.294205 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -752.431687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.431687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.431687 (E_RNA) where: Base-Base interactions energy: -493.406 where: short stacking energy: -233.363 Base-Backbone interact. energy: -0.324 local terms energy: -258.701642 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -642.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.589440 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -202.371 Base-Backbone interact. energy: 2.945 local terms energy: -227.465982 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -637.177063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.177063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.177063 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -206.824 Base-Backbone interact. energy: -0.930 local terms energy: -210.558935 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -519.520655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520655 (E_RNA) where: Base-Base interactions energy: -311.862 where: short stacking energy: -157.087 Base-Backbone interact. energy: 0.201 local terms energy: -207.859227 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -524.367789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.367789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367789 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -155.090 Base-Backbone interact. energy: 1.140 local terms energy: -181.555407 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -219.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.468007 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -58.537 Base-Backbone interact. energy: 2.812 local terms energy: -160.362991 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -900.764189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.764189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.764189 (E_RNA) where: Base-Base interactions energy: -603.820 where: short stacking energy: -257.910 Base-Backbone interact. energy: -1.710 local terms energy: -295.234530 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -858.897561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.897561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.897561 (E_RNA) where: Base-Base interactions energy: -591.240 where: short stacking energy: -271.336 Base-Backbone interact. energy: -1.703 local terms energy: -265.955253 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -70.578 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -823.743475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743475 (E_RNA) where: Base-Base interactions energy: -556.526 where: short stacking energy: -238.415 Base-Backbone interact. energy: -1.062 local terms energy: -266.156013 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -804.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.239178 (E_RNA) where: Base-Base interactions energy: -542.423 where: short stacking energy: -215.079 Base-Backbone interact. energy: -1.212 local terms energy: -260.604707 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -783.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.151429 (E_RNA) where: Base-Base interactions energy: -537.382 where: short stacking energy: -242.383 Base-Backbone interact. energy: -0.271 local terms energy: -245.498468 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -27.082 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -618.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609044 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.097 local terms energy: -219.255763 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -629.806873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.806873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.806873 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -188.581 Base-Backbone interact. energy: 0.666 local terms energy: -225.452431 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -536.169877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.169877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.169877 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -147.745 Base-Backbone interact. energy: -2.460 local terms energy: -187.401773 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -534.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829770 (E_RNA) where: Base-Base interactions energy: -339.815 where: short stacking energy: -145.457 Base-Backbone interact. energy: -1.638 local terms energy: -193.376492 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -228.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.158122 (E_RNA) where: Base-Base interactions energy: -95.379 where: short stacking energy: -83.031 Base-Backbone interact. energy: 0.864 local terms energy: -133.643198 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -13.350 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -899.282674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.282674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.282674 (E_RNA) where: Base-Base interactions energy: -627.958 where: short stacking energy: -269.762 Base-Backbone interact. energy: -0.617 local terms energy: -270.708331 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -861.676486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.676486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.676486 (E_RNA) where: Base-Base interactions energy: -587.328 where: short stacking energy: -265.143 Base-Backbone interact. energy: -0.791 local terms energy: -273.556899 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -846.315853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.315853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.315853 (E_RNA) where: Base-Base interactions energy: -570.234 where: short stacking energy: -261.590 Base-Backbone interact. energy: -0.571 local terms energy: -275.511033 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -78.165 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -796.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.888673 (E_RNA) where: Base-Base interactions energy: -553.646 where: short stacking energy: -241.814 Base-Backbone interact. energy: -0.705 local terms energy: -242.538226 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -65.261 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -785.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.749291 (E_RNA) where: Base-Base interactions energy: -553.698 where: short stacking energy: -235.687 Base-Backbone interact. energy: -2.094 local terms energy: -229.957767 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -64.534 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -626.224851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.224851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.224851 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -197.422 Base-Backbone interact. energy: -0.401 local terms energy: -218.778676 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -574.205650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205650 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -178.580 Base-Backbone interact. energy: -2.026 local terms energy: -217.449727 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -520.734971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.734971 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -148.389 Base-Backbone interact. energy: 2.309 local terms energy: -203.293138 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -501.396182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396182 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -151.405 Base-Backbone interact. energy: -1.544 local terms energy: -167.824145 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -229.306842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.306842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.306842 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -61.510 Base-Backbone interact. energy: 4.234 local terms energy: -159.421977 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -891.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.398760 (E_RNA) where: Base-Base interactions energy: -622.199 where: short stacking energy: -274.157 Base-Backbone interact. energy: 0.193 local terms energy: -269.392725 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -870.612515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.612515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.612515 (E_RNA) where: Base-Base interactions energy: -599.108 where: short stacking energy: -275.525 Base-Backbone interact. energy: -0.075 local terms energy: -271.428867 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -831.849903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.849903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.849903 (E_RNA) where: Base-Base interactions energy: -559.507 where: short stacking energy: -248.139 Base-Backbone interact. energy: 0.168 local terms energy: -272.511065 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -77.953 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: 414 Temperature: 1.050000 Total energy: -796.678505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.678505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.678505 (E_RNA) where: Base-Base interactions energy: -551.611 where: short stacking energy: -240.574 Base-Backbone interact. energy: -0.498 local terms energy: -244.569523 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -74.324 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -797.180969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.180969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.180969 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -231.156 Base-Backbone interact. energy: -2.461 local terms energy: -242.550813 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -71.119 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -625.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.067980 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -186.047 Base-Backbone interact. energy: -2.236 local terms energy: -209.876908 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -579.687239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.687239 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.864 local terms energy: -204.687790 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -38.016 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -500.793161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793161 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -152.221 Base-Backbone interact. energy: 4.233 local terms energy: -195.294480 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -512.455202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455202 (E_RNA) where: Base-Base interactions energy: -333.200 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.333 local terms energy: -178.921882 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -230.987245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.987245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.987245 (E_RNA) where: Base-Base interactions energy: -117.152 where: short stacking energy: -88.294 Base-Backbone interact. energy: 1.099 local terms energy: -114.933511 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: 1.963 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -906.061101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.061101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.061101 (E_RNA) where: Base-Base interactions energy: -616.145 where: short stacking energy: -280.235 Base-Backbone interact. energy: -0.786 local terms energy: -289.129623 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -879.530341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.530341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.530341 (E_RNA) where: Base-Base interactions energy: -603.788 where: short stacking energy: -277.504 Base-Backbone interact. energy: -0.700 local terms energy: -275.042893 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -829.928596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.928596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.928596 (E_RNA) where: Base-Base interactions energy: -562.565 where: short stacking energy: -251.909 Base-Backbone interact. energy: -1.634 local terms energy: -265.728984 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -796.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.086389 (E_RNA) where: Base-Base interactions energy: -543.500 where: short stacking energy: -238.013 Base-Backbone interact. energy: -1.732 local terms energy: -250.854043 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -70.244 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -779.712928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.712928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.712928 (E_RNA) where: Base-Base interactions energy: -548.810 where: short stacking energy: -222.395 Base-Backbone interact. energy: -1.655 local terms energy: -229.247591 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -658.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.834775 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -217.630 Base-Backbone interact. energy: -0.887 local terms energy: -236.290857 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -51.641 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: 415 Temperature: 1.200000 Total energy: -589.495539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495539 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -165.339 Base-Backbone interact. energy: 1.256 local terms energy: -196.941492 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -514.694135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.694135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694135 (E_RNA) where: Base-Base interactions energy: -316.050 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.980 local terms energy: -197.664560 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -477.104566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.104566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104566 (E_RNA) where: Base-Base interactions energy: -307.685 where: short stacking energy: -130.760 Base-Backbone interact. energy: -2.804 local terms energy: -166.615269 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -227.691164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.691164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.691164 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -73.578 Base-Backbone interact. energy: 2.566 local terms energy: -142.641561 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -887.235118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.235118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.235118 (E_RNA) where: Base-Base interactions energy: -602.662 where: short stacking energy: -266.329 Base-Backbone interact. energy: -1.969 local terms energy: -282.604083 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -886.608777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.608777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.608777 (E_RNA) where: Base-Base interactions energy: -614.074 where: short stacking energy: -275.297 Base-Backbone interact. energy: -1.297 local terms energy: -271.237919 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -36.097 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -832.050959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.050959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.050959 (E_RNA) where: Base-Base interactions energy: -569.226 where: short stacking energy: -248.844 Base-Backbone interact. energy: -1.027 local terms energy: -261.798219 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -81.597 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -784.148975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.148975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.148975 (E_RNA) where: Base-Base interactions energy: -532.449 where: short stacking energy: -225.406 Base-Backbone interact. energy: -0.807 local terms energy: -250.893045 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -71.179 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -799.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.951316 (E_RNA) where: Base-Base interactions energy: -542.577 where: short stacking energy: -240.781 Base-Backbone interact. energy: -1.734 local terms energy: -255.640802 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -71.965 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -662.332035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.332035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.332035 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.465 local terms energy: -224.563763 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -552.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088281 (E_RNA) where: Base-Base interactions energy: -352.047 where: short stacking energy: -152.193 Base-Backbone interact. energy: -1.570 local terms energy: -198.471446 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -25.084 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -522.790617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.790617 (E_RNA) where: Base-Base interactions energy: -335.933 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.207 local terms energy: -186.650728 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -35.436 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -506.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.823369 (E_RNA) where: Base-Base interactions energy: -307.249 where: short stacking energy: -137.036 Base-Backbone interact. energy: -1.161 local terms energy: -198.413389 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -237.074317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.074317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.074317 (E_RNA) where: Base-Base interactions energy: -76.698 where: short stacking energy: -62.922 Base-Backbone interact. energy: 0.011 local terms energy: -160.387244 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -894.182511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.182511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.182511 (E_RNA) where: Base-Base interactions energy: -614.152 where: short stacking energy: -279.364 Base-Backbone interact. energy: -0.693 local terms energy: -279.337779 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -886.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.635017 (E_RNA) where: Base-Base interactions energy: -615.791 where: short stacking energy: -272.295 Base-Backbone interact. energy: -2.576 local terms energy: -268.267442 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -841.669610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.669610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.669610 (E_RNA) where: Base-Base interactions energy: -570.901 where: short stacking energy: -241.381 Base-Backbone interact. energy: -0.986 local terms energy: -269.782658 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -803.486200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.486200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.486200 (E_RNA) where: Base-Base interactions energy: -543.579 where: short stacking energy: -245.957 Base-Backbone interact. energy: -0.396 local terms energy: -259.512157 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -761.345731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.345731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.345731 (E_RNA) where: Base-Base interactions energy: -522.436 where: short stacking energy: -229.280 Base-Backbone interact. energy: -1.810 local terms energy: -237.100041 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -663.544709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.544709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.544709 (E_RNA) where: Base-Base interactions energy: -453.398 where: short stacking energy: -193.141 Base-Backbone interact. energy: 2.565 local terms energy: -212.711810 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -540.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520571 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.179 local terms energy: -194.999468 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -492.463838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.463838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463838 (E_RNA) where: Base-Base interactions energy: -300.356 where: short stacking energy: -147.190 Base-Backbone interact. energy: -1.449 local terms energy: -190.658789 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -483.171962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.171962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171962 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -139.738 Base-Backbone interact. energy: -2.122 local terms energy: -179.799158 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -261.890243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.890243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.890243 (E_RNA) where: Base-Base interactions energy: -107.972 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.524 local terms energy: -153.394575 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -892.700506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.700506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.700506 (E_RNA) where: Base-Base interactions energy: -603.542 where: short stacking energy: -275.555 Base-Backbone interact. energy: -1.312 local terms energy: -287.846078 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -880.586000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.586000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.586000 (E_RNA) where: Base-Base interactions energy: -591.485 where: short stacking energy: -268.527 Base-Backbone interact. energy: -0.751 local terms energy: -288.350777 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -827.407900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.407900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.407900 (E_RNA) where: Base-Base interactions energy: -556.781 where: short stacking energy: -241.726 Base-Backbone interact. energy: -0.832 local terms energy: -269.795020 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -77.963 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -791.748452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.748452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.748452 (E_RNA) where: Base-Base interactions energy: -537.959 where: short stacking energy: -229.858 Base-Backbone interact. energy: -3.117 local terms energy: -250.672933 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -64.397 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: 418 Temperature: 1.100000 Total energy: -770.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.376813 (E_RNA) where: Base-Base interactions energy: -524.828 where: short stacking energy: -217.889 Base-Backbone interact. energy: -1.106 local terms energy: -244.443192 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -51.765 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -711.835732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.835732 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -209.254 Base-Backbone interact. energy: 0.035 local terms energy: -219.386002 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -561.068862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068862 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.727 local terms energy: -199.813153 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -516.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625559 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -160.061 Base-Backbone interact. energy: 1.247 local terms energy: -178.308530 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -493.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868527 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -147.815 Base-Backbone interact. energy: 0.210 local terms energy: -176.355498 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -224.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.410167 (E_RNA) where: Base-Base interactions energy: -93.296 where: short stacking energy: -73.890 Base-Backbone interact. energy: 1.718 local terms energy: -132.831885 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -901.431804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.431804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.431804 (E_RNA) where: Base-Base interactions energy: -633.146 where: short stacking energy: -272.194 Base-Backbone interact. energy: 0.318 local terms energy: -268.603549 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -875.710703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.710703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.710703 (E_RNA) where: Base-Base interactions energy: -588.693 where: short stacking energy: -272.264 Base-Backbone interact. energy: -2.276 local terms energy: -284.742253 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -84.035 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -843.397362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.397362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.397362 (E_RNA) where: Base-Base interactions energy: -568.295 where: short stacking energy: -244.917 Base-Backbone interact. energy: -1.404 local terms energy: -273.698680 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -73.919 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -757.477518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.477518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.477518 (E_RNA) where: Base-Base interactions energy: -508.719 where: short stacking energy: -230.397 Base-Backbone interact. energy: -1.504 local terms energy: -247.254729 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -793.215519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.215519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.215519 (E_RNA) where: Base-Base interactions energy: -549.635 where: short stacking energy: -240.826 Base-Backbone interact. energy: -2.069 local terms energy: -241.511531 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -66.506 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -734.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.078530 (E_RNA) where: Base-Base interactions energy: -503.771 where: short stacking energy: -220.200 Base-Backbone interact. energy: -0.431 local terms energy: -229.876330 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -62.304 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -551.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817695 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.939 local terms energy: -190.642623 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -502.105919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105919 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -148.777 Base-Backbone interact. energy: -1.224 local terms energy: -174.945812 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -533.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627743 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.810 local terms energy: -195.663877 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -23.827 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -225.381988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.381988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381988 (E_RNA) where: Base-Base interactions energy: -86.091 where: short stacking energy: -69.099 Base-Backbone interact. energy: -1.394 local terms energy: -137.896625 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 0.708 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -906.607610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.607610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.607610 (E_RNA) where: Base-Base interactions energy: -620.092 where: short stacking energy: -263.848 Base-Backbone interact. energy: -1.022 local terms energy: -285.493989 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -78.631 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -865.549854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.549854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.549854 (E_RNA) where: Base-Base interactions energy: -586.764 where: short stacking energy: -263.784 Base-Backbone interact. energy: -0.029 local terms energy: -278.757400 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -848.918161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.918161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.918161 (E_RNA) where: Base-Base interactions energy: -582.773 where: short stacking energy: -266.831 Base-Backbone interact. energy: -1.163 local terms energy: -264.982162 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -77.750 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -777.219515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.219515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.219515 (E_RNA) where: Base-Base interactions energy: -520.739 where: short stacking energy: -228.827 Base-Backbone interact. energy: -0.178 local terms energy: -256.302583 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -786.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.374103 (E_RNA) where: Base-Base interactions energy: -538.821 where: short stacking energy: -245.659 Base-Backbone interact. energy: -1.004 local terms energy: -246.549616 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -31.963 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -720.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.424605 (E_RNA) where: Base-Base interactions energy: -490.875 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.186 local terms energy: -229.363560 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -60.162 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -585.294207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294207 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.740 local terms energy: -199.645582 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -428.138110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.138110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.138110 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -115.454 Base-Backbone interact. energy: 4.219 local terms energy: -191.351090 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -510.091520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.091520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091520 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -137.894 Base-Backbone interact. energy: -1.262 local terms energy: -176.691036 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -26.419 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: 420 Temperature: 1.350000 Total energy: -238.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.493555 (E_RNA) where: Base-Base interactions energy: -85.072 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.855 local terms energy: -152.566508 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -918.378858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.378858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.378858 (E_RNA) where: Base-Base interactions energy: -633.765 where: short stacking energy: -273.880 Base-Backbone interact. energy: -0.990 local terms energy: -283.623819 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -84.031 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: 421 Temperature: 0.950000 Total energy: -876.981141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.981141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.981141 (E_RNA) where: Base-Base interactions energy: -613.730 where: short stacking energy: -271.258 Base-Backbone interact. energy: -0.129 local terms energy: -263.121674 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -75.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -836.496437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.496437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.496437 (E_RNA) where: Base-Base interactions energy: -577.326 where: short stacking energy: -256.550 Base-Backbone interact. energy: -1.264 local terms energy: -257.906162 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -818.739604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.739604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.739604 (E_RNA) where: Base-Base interactions energy: -561.166 where: short stacking energy: -230.772 Base-Backbone interact. energy: -0.065 local terms energy: -257.509254 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -795.074751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.074751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.074751 (E_RNA) where: Base-Base interactions energy: -536.759 where: short stacking energy: -240.673 Base-Backbone interact. energy: -0.141 local terms energy: -258.175365 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -37.641 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -732.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.707917 (E_RNA) where: Base-Base interactions energy: -507.955 where: short stacking energy: -225.613 Base-Backbone interact. energy: -0.440 local terms energy: -224.312370 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -581.008997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008997 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -174.287 Base-Backbone interact. energy: 0.901 local terms energy: -206.187057 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -38.197 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: 421 Temperature: 1.250000 Total energy: -533.269959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.269959 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -140.502 Base-Backbone interact. energy: -1.271 local terms energy: -197.821960 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -464.309953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.309953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.309953 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -132.668 Base-Backbone interact. energy: 4.144 local terms energy: -170.999161 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -20.725 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: 421 Temperature: 1.350000 Total energy: -215.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.098671 (E_RNA) where: Base-Base interactions energy: -82.980 where: short stacking energy: -74.830 Base-Backbone interact. energy: -1.365 local terms energy: -130.753273 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -899.782785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.782785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.782785 (E_RNA) where: Base-Base interactions energy: -620.886 where: short stacking energy: -256.104 Base-Backbone interact. energy: -0.232 local terms energy: -278.665638 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -77.201 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -858.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.181865 (E_RNA) where: Base-Base interactions energy: -563.548 where: short stacking energy: -271.149 Base-Backbone interact. energy: -0.380 local terms energy: -294.254641 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -82.048 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -834.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.269043 (E_RNA) where: Base-Base interactions energy: -550.363 where: short stacking energy: -251.241 Base-Backbone interact. energy: -0.840 local terms energy: -283.066068 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -791.499347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.499347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.499347 (E_RNA) where: Base-Base interactions energy: -547.214 where: short stacking energy: -252.504 Base-Backbone interact. energy: -0.478 local terms energy: -243.806562 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -69.647 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -775.405557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.405557 (E_RNA) where: Base-Base interactions energy: -528.969 where: short stacking energy: -244.494 Base-Backbone interact. energy: 0.926 local terms energy: -247.362183 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -721.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.056976 (E_RNA) where: Base-Base interactions energy: -504.398 where: short stacking energy: -213.498 Base-Backbone interact. energy: 1.514 local terms energy: -218.173868 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -62.164 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: 422 Temperature: 1.200000 Total energy: -569.232630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232630 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.957 local terms energy: -191.816453 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -507.429837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.429837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.429837 (E_RNA) where: Base-Base interactions energy: -311.456 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.882 local terms energy: -195.092520 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -18.869 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -433.985600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.985600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.985600 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -123.300 Base-Backbone interact. energy: -1.655 local terms energy: -164.843058 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -231.697769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.697769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.697769 (E_RNA) where: Base-Base interactions energy: -78.807 where: short stacking energy: -73.808 Base-Backbone interact. energy: -1.303 local terms energy: -151.587412 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 3.012 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -886.015224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.015224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.015224 (E_RNA) where: Base-Base interactions energy: -603.999 where: short stacking energy: -269.978 Base-Backbone interact. energy: -3.369 local terms energy: -278.646707 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -840.469319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.469319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.469319 (E_RNA) where: Base-Base interactions energy: -570.044 where: short stacking energy: -259.316 Base-Backbone interact. energy: -1.699 local terms energy: -268.726861 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -69.786 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -809.359738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.359738 (E_RNA) where: Base-Base interactions energy: -547.979 where: short stacking energy: -223.441 Base-Backbone interact. energy: -0.429 local terms energy: -260.952037 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -790.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.956621 (E_RNA) where: Base-Base interactions energy: -527.699 where: short stacking energy: -237.429 Base-Backbone interact. energy: -1.688 local terms energy: -261.569361 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -71.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -739.335831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.335831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.335831 (E_RNA) where: Base-Base interactions energy: -513.969 where: short stacking energy: -205.474 Base-Backbone interact. energy: 2.415 local terms energy: -227.781267 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -48.642 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -725.167763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.167763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.167763 (E_RNA) where: Base-Base interactions energy: -503.608 where: short stacking energy: -212.158 Base-Backbone interact. energy: -2.373 local terms energy: -219.186461 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -52.467 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -536.860050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860050 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -161.334 Base-Backbone interact. energy: -2.918 local terms energy: -194.638338 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -446.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.154130 (E_RNA) where: Base-Base interactions energy: -277.969 where: short stacking energy: -135.515 Base-Backbone interact. energy: -2.246 local terms energy: -165.939662 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -450.038933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038933 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -121.491 Base-Backbone interact. energy: -1.720 local terms energy: -190.701607 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -235.506550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506550 (E_RNA) where: Base-Base interactions energy: -93.924 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.207 local terms energy: -141.375605 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: 14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -874.241126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.241126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.241126 (E_RNA) where: Base-Base interactions energy: -603.554 where: short stacking energy: -268.382 Base-Backbone interact. energy: -2.000 local terms energy: -268.686672 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -866.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.193439 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -254.651 Base-Backbone interact. energy: -0.486 local terms energy: -266.481440 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -819.878494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.878494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.878494 (E_RNA) where: Base-Base interactions energy: -554.556 where: short stacking energy: -241.432 Base-Backbone interact. energy: -0.850 local terms energy: -264.472598 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -65.884 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -799.811835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.811835 (E_RNA) where: Base-Base interactions energy: -552.852 where: short stacking energy: -236.572 Base-Backbone interact. energy: -0.437 local terms energy: -246.522752 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -775.386711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.386711 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -232.849 Base-Backbone interact. energy: -0.431 local terms energy: -247.897694 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -730.173301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.173301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.173301 (E_RNA) where: Base-Base interactions energy: -503.231 where: short stacking energy: -215.693 Base-Backbone interact. energy: -0.874 local terms energy: -226.068270 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -57.179 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: 424 Temperature: 1.200000 Total energy: -539.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573051 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -164.192 Base-Backbone interact. energy: -1.232 local terms energy: -179.670286 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.407 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -492.052500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.052500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052500 (E_RNA) where: Base-Base interactions energy: -293.262 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.499 local terms energy: -198.291382 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -35.855 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -481.939216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.939216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939216 (E_RNA) where: Base-Base interactions energy: -306.009 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.987 local terms energy: -174.942329 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -35.566 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: 424 Temperature: 1.350000 Total energy: -220.770011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.770011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770011 (E_RNA) where: Base-Base interactions energy: -84.238 where: short stacking energy: -68.922 Base-Backbone interact. energy: 0.496 local terms energy: -137.028170 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: 8.112 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -868.763433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.763433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.763433 (E_RNA) where: Base-Base interactions energy: -581.415 where: short stacking energy: -268.513 Base-Backbone interact. energy: -1.200 local terms energy: -286.149239 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -872.345232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.345232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.345232 (E_RNA) where: Base-Base interactions energy: -600.540 where: short stacking energy: -259.507 Base-Backbone interact. energy: -0.862 local terms energy: -270.943533 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -80.227 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -815.325084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.325084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.325084 (E_RNA) where: Base-Base interactions energy: -550.049 where: short stacking energy: -235.055 Base-Backbone interact. energy: -0.828 local terms energy: -264.448184 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -787.319160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.319160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.319160 (E_RNA) where: Base-Base interactions energy: -533.999 where: short stacking energy: -219.069 Base-Backbone interact. energy: -1.395 local terms energy: -251.925526 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -753.148853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.148853 (E_RNA) where: Base-Base interactions energy: -507.101 where: short stacking energy: -217.364 Base-Backbone interact. energy: -0.643 local terms energy: -245.405167 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -578.561274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561274 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.079 local terms energy: -193.870163 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -27.004 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: 425 Temperature: 1.200000 Total energy: -653.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.904510 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -199.178 Base-Backbone interact. energy: -0.960 local terms energy: -207.946875 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -497.220571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220571 (E_RNA) where: Base-Base interactions energy: -302.470 where: short stacking energy: -137.344 Base-Backbone interact. energy: 0.709 local terms energy: -195.458893 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -35.782 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -471.748655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.748655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.748655 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.155 local terms energy: -179.747404 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -228.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655956 (E_RNA) where: Base-Base interactions energy: -91.697 where: short stacking energy: -73.330 Base-Backbone interact. energy: -2.348 local terms energy: -134.611496 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -858.621853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.621853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.621853 (E_RNA) where: Base-Base interactions energy: -594.468 where: short stacking energy: -256.097 Base-Backbone interact. energy: -0.089 local terms energy: -264.064671 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -76.512 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -851.194633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.194633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.194633 (E_RNA) where: Base-Base interactions energy: -588.436 where: short stacking energy: -258.758 Base-Backbone interact. energy: -1.911 local terms energy: -260.847092 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -79.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -836.624148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.624148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.624148 (E_RNA) where: Base-Base interactions energy: -565.167 where: short stacking energy: -255.604 Base-Backbone interact. energy: -2.003 local terms energy: -269.454211 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -769.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.357879 (E_RNA) where: Base-Base interactions energy: -509.379 where: short stacking energy: -234.848 Base-Backbone interact. energy: 0.428 local terms energy: -260.406860 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -778.418917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.418917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.418917 (E_RNA) where: Base-Base interactions energy: -544.708 where: short stacking energy: -230.547 Base-Backbone interact. energy: -1.142 local terms energy: -232.569436 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -72.230 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -599.644084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644084 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -186.163 Base-Backbone interact. energy: -0.459 local terms energy: -208.323716 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -676.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.185877 (E_RNA) where: Base-Base interactions energy: -445.430 where: short stacking energy: -200.506 Base-Backbone interact. energy: 0.659 local terms energy: -231.415342 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -448.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158472 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -118.766 Base-Backbone interact. energy: 1.566 local terms energy: -186.861421 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -32.445 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -474.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.211124 (E_RNA) where: Base-Base interactions energy: -304.419 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.471 local terms energy: -170.262989 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -32.997 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -229.122062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.122062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.122062 (E_RNA) where: Base-Base interactions energy: -86.728 where: short stacking energy: -54.996 Base-Backbone interact. energy: -1.481 local terms energy: -140.912842 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: 5.259 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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -882.239208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.239208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.239208 (E_RNA) where: Base-Base interactions energy: -611.077 where: short stacking energy: -270.959 Base-Backbone interact. energy: -0.750 local terms energy: -270.412102 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -871.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.916936 (E_RNA) where: Base-Base interactions energy: -602.909 where: short stacking energy: -265.471 Base-Backbone interact. energy: -0.475 local terms energy: -268.533032 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -839.451835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.451835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.451835 (E_RNA) where: Base-Base interactions energy: -581.384 where: short stacking energy: -249.226 Base-Backbone interact. energy: -0.290 local terms energy: -257.777398 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -73.563 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -821.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.400766 (E_RNA) where: Base-Base interactions energy: -577.621 where: short stacking energy: -234.286 Base-Backbone interact. energy: 0.442 local terms energy: -244.221933 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -62.763 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: 427 Temperature: 1.100000 Total energy: -776.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.008883 (E_RNA) where: Base-Base interactions energy: -534.655 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.506 local terms energy: -240.848460 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -71.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -682.714512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.714512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714512 (E_RNA) where: Base-Base interactions energy: -455.574 where: short stacking energy: -215.258 Base-Backbone interact. energy: -1.065 local terms energy: -226.075892 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -55.677 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -604.609458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609458 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.524 local terms energy: -211.964825 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -498.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.000878 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.735 local terms energy: -192.185812 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -425.537902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.537902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.537902 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -128.713 Base-Backbone interact. energy: 0.107 local terms energy: -172.441633 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -244.510350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.510350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.510350 (E_RNA) where: Base-Base interactions energy: -79.183 where: short stacking energy: -73.842 Base-Backbone interact. energy: 3.449 local terms energy: -168.776031 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -7.520 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -866.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.178608 (E_RNA) where: Base-Base interactions energy: -593.967 where: short stacking energy: -277.892 Base-Backbone interact. energy: 0.062 local terms energy: -272.273524 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -76.020 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -879.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.306259 (E_RNA) where: Base-Base interactions energy: -604.542 where: short stacking energy: -268.357 Base-Backbone interact. energy: -1.270 local terms energy: -273.493858 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -77.111 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -866.047753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.047753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.047753 (E_RNA) where: Base-Base interactions energy: -588.817 where: short stacking energy: -266.619 Base-Backbone interact. energy: -2.374 local terms energy: -274.856763 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -76.608 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -802.541325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.541325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.541325 (E_RNA) where: Base-Base interactions energy: -552.332 where: short stacking energy: -226.613 Base-Backbone interact. energy: -1.176 local terms energy: -249.033413 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -67.245 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -764.266541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.266541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.266541 (E_RNA) where: Base-Base interactions energy: -515.866 where: short stacking energy: -207.586 Base-Backbone interact. energy: -1.739 local terms energy: -246.661312 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -63.249 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -713.475834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.475834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.475834 (E_RNA) where: Base-Base interactions energy: -489.357 where: short stacking energy: -224.579 Base-Backbone interact. energy: -0.105 local terms energy: -224.014715 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -511.583831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.583831 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.662 local terms energy: -196.935276 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -572.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807390 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.321 local terms energy: -194.074097 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -38.357 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: 428 Temperature: 1.300000 Total energy: -427.993070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.993070 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -112.398 Base-Backbone interact. energy: 5.663 local terms energy: -168.802248 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -238.457959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.457959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.457959 (E_RNA) where: Base-Base interactions energy: -100.313 where: short stacking energy: -81.297 Base-Backbone interact. energy: -1.783 local terms energy: -136.361418 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -867.298895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298895 (E_RNA) where: Base-Base interactions energy: -570.919 where: short stacking energy: -260.877 Base-Backbone interact. energy: -1.538 local terms energy: -294.841967 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -870.169969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.169969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.169969 (E_RNA) where: Base-Base interactions energy: -591.381 where: short stacking energy: -255.369 Base-Backbone interact. energy: -0.465 local terms energy: -278.323938 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -75.848 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -846.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.708159 (E_RNA) where: Base-Base interactions energy: -590.724 where: short stacking energy: -260.477 Base-Backbone interact. energy: -0.144 local terms energy: -255.839816 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -810.653676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.653676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.653676 (E_RNA) where: Base-Base interactions energy: -568.815 where: short stacking energy: -243.108 Base-Backbone interact. energy: 0.104 local terms energy: -241.942941 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -753.252600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.252600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.252600 (E_RNA) where: Base-Base interactions energy: -506.993 where: short stacking energy: -221.976 Base-Backbone interact. energy: -0.305 local terms energy: -245.953926 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -675.067814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.067814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.067814 (E_RNA) where: Base-Base interactions energy: -453.467 where: short stacking energy: -195.779 Base-Backbone interact. energy: -0.468 local terms energy: -221.132852 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -542.586180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586180 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -158.602 Base-Backbone interact. energy: -1.162 local terms energy: -200.459702 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -547.801378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.801378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801378 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -150.740 Base-Backbone interact. energy: -1.852 local terms energy: -181.689544 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -400.734510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.734510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.734510 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.703 local terms energy: -174.238727 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -229.153297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153297 (E_RNA) where: Base-Base interactions energy: -84.086 where: short stacking energy: -56.763 Base-Backbone interact. energy: -1.184 local terms energy: -143.883775 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: 8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -897.478287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.478287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.478287 (E_RNA) where: Base-Base interactions energy: -625.904 where: short stacking energy: -270.982 Base-Backbone interact. energy: 0.116 local terms energy: -271.689642 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -83.710 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -871.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.627725 (E_RNA) where: Base-Base interactions energy: -592.524 where: short stacking energy: -271.921 Base-Backbone interact. energy: -0.039 local terms energy: -279.064072 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -76.719 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -871.670572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.670572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.670572 (E_RNA) where: Base-Base interactions energy: -595.744 where: short stacking energy: -270.181 Base-Backbone interact. energy: -1.667 local terms energy: -274.259253 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -831.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.307614 (E_RNA) where: Base-Base interactions energy: -568.805 where: short stacking energy: -239.355 Base-Backbone interact. energy: -1.245 local terms energy: -261.257790 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -762.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.318493 (E_RNA) where: Base-Base interactions energy: -528.652 where: short stacking energy: -224.739 Base-Backbone interact. energy: -0.632 local terms energy: -233.034374 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -59.027 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: 430 Temperature: 1.150000 Total energy: -679.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.954248 (E_RNA) where: Base-Base interactions energy: -454.628 where: short stacking energy: -192.507 Base-Backbone interact. energy: -0.733 local terms energy: -224.592966 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -548.802328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802328 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -177.421 Base-Backbone interact. energy: 1.050 local terms energy: -197.633374 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -535.889010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889010 (E_RNA) where: Base-Base interactions energy: -349.043 where: short stacking energy: -142.497 Base-Backbone interact. energy: 0.767 local terms energy: -187.612851 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -20.208 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -414.166279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.166279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.166279 (E_RNA) where: Base-Base interactions energy: -254.578 where: short stacking energy: -131.640 Base-Backbone interact. energy: -1.112 local terms energy: -158.476341 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -246.330112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.330112 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -64.406 Base-Backbone interact. energy: -1.396 local terms energy: -144.327389 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: 5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -903.430763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.430763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.430763 (E_RNA) where: Base-Base interactions energy: -623.292 where: short stacking energy: -269.759 Base-Backbone interact. energy: -0.510 local terms energy: -279.628635 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -81.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -854.024954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.024954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.024954 (E_RNA) where: Base-Base interactions energy: -595.009 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.801 local terms energy: -258.214451 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -844.837715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.837715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.837715 (E_RNA) where: Base-Base interactions energy: -584.617 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.132 local terms energy: -260.089232 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -74.978 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -802.206441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.206441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.206441 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -239.790 Base-Backbone interact. energy: -0.094 local terms energy: -262.968224 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -781.028530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.028530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.028530 (E_RNA) where: Base-Base interactions energy: -524.779 where: short stacking energy: -231.800 Base-Backbone interact. energy: -0.294 local terms energy: -255.955411 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -66.034 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -720.692909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.692909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.692909 (E_RNA) where: Base-Base interactions energy: -475.589 where: short stacking energy: -212.808 Base-Backbone interact. energy: -2.156 local terms energy: -242.947900 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.970669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970669 (E_RNA) where: Base-Base interactions energy: -355.065 where: short stacking energy: -168.320 Base-Backbone interact. energy: -1.805 local terms energy: -212.100672 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -503.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404911 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -155.528 Base-Backbone interact. energy: 0.648 local terms energy: -165.048884 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -24.123 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -404.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.289378 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -115.233 Base-Backbone interact. energy: 0.806 local terms energy: -165.180183 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -230.686862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.686862 (E_RNA) where: Base-Base interactions energy: -83.613 where: short stacking energy: -54.637 Base-Backbone interact. energy: 1.054 local terms energy: -148.127586 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: 11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -922.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.476502 (E_RNA) where: Base-Base interactions energy: -650.901 where: short stacking energy: -263.593 Base-Backbone interact. energy: -2.126 local terms energy: -269.449915 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -76.211 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -881.703689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.703689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.703689 (E_RNA) where: Base-Base interactions energy: -606.895 where: short stacking energy: -269.501 Base-Backbone interact. energy: -0.974 local terms energy: -273.834762 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -856.856378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.856378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.856378 (E_RNA) where: Base-Base interactions energy: -583.880 where: short stacking energy: -271.652 Base-Backbone interact. energy: -1.951 local terms energy: -271.025430 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -801.805965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.805965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.805965 (E_RNA) where: Base-Base interactions energy: -537.032 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.807 local terms energy: -263.966891 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -749.355243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.355243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.355243 (E_RNA) where: Base-Base interactions energy: -508.656 where: short stacking energy: -233.811 Base-Backbone interact. energy: -2.032 local terms energy: -238.667473 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -748.925057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.925057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.925057 (E_RNA) where: Base-Base interactions energy: -498.904 where: short stacking energy: -211.801 Base-Backbone interact. energy: -2.001 local terms energy: -248.020032 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -530.402316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402316 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -155.352 Base-Backbone interact. energy: -1.268 local terms energy: -196.876299 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -28.951 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -512.082352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082352 (E_RNA) where: Base-Base interactions energy: -323.332 where: short stacking energy: -146.835 Base-Backbone interact. energy: 0.152 local terms energy: -188.903194 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -28.784 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: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -421.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.024924 (E_RNA) where: Base-Base interactions energy: -242.162 where: short stacking energy: -118.676 Base-Backbone interact. energy: 2.685 local terms energy: -181.548340 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -17.215 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -249.543208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.543208 (E_RNA) where: Base-Base interactions energy: -90.709 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.851 local terms energy: -157.983761 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: 3.503 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -930.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.913806 (E_RNA) where: Base-Base interactions energy: -650.541 where: short stacking energy: -269.971 Base-Backbone interact. energy: -2.433 local terms energy: -277.939654 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -86.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -861.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.292238 (E_RNA) where: Base-Base interactions energy: -585.628 where: short stacking energy: -255.429 Base-Backbone interact. energy: 0.397 local terms energy: -276.061554 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -855.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.914768 (E_RNA) where: Base-Base interactions energy: -595.070 where: short stacking energy: -258.391 Base-Backbone interact. energy: -1.521 local terms energy: -259.324237 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -71.126 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -811.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.339759 (E_RNA) where: Base-Base interactions energy: -540.950 where: short stacking energy: -221.611 Base-Backbone interact. energy: -1.539 local terms energy: -268.850788 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -67.131 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: 433 Temperature: 1.100000 Total energy: -742.936897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.936897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.936897 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -214.653 Base-Backbone interact. energy: 0.371 local terms energy: -245.168883 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -32.153 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -724.309384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.309384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.309384 (E_RNA) where: Base-Base interactions energy: -499.451 where: short stacking energy: -229.001 Base-Backbone interact. energy: -1.168 local terms energy: -223.690127 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -544.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775845 (E_RNA) where: Base-Base interactions energy: -349.041 where: short stacking energy: -181.649 Base-Backbone interact. energy: -0.872 local terms energy: -194.862599 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -24.822 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -544.273670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273670 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -155.801 Base-Backbone interact. energy: -1.016 local terms energy: -193.885691 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -24.907 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -464.085866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.085866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085866 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -149.456 Base-Backbone interact. energy: -1.092 local terms energy: -161.093718 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -234.500161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500161 (E_RNA) where: Base-Base interactions energy: -99.741 where: short stacking energy: -91.578 Base-Backbone interact. energy: 2.252 local terms energy: -137.010393 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -1.152 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: 434 Temperature: 0.900000 Total energy: -931.357773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.357773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.357773 (E_RNA) where: Base-Base interactions energy: -650.253 where: short stacking energy: -274.650 Base-Backbone interact. energy: -0.157 local terms energy: -280.947733 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -79.174 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -858.085339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.085339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085339 (E_RNA) where: Base-Base interactions energy: -594.016 where: short stacking energy: -262.523 Base-Backbone interact. energy: -1.529 local terms energy: -262.540333 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -70.692 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -843.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.936250 (E_RNA) where: Base-Base interactions energy: -591.773 where: short stacking energy: -251.745 Base-Backbone interact. energy: -0.617 local terms energy: -251.546001 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -40.432 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -823.837695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.837695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.837695 (E_RNA) where: Base-Base interactions energy: -545.936 where: short stacking energy: -249.076 Base-Backbone interact. energy: 0.071 local terms energy: -277.972130 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -73.753 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: 434 Temperature: 1.100000 Total energy: -781.482267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.482267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.482267 (E_RNA) where: Base-Base interactions energy: -526.259 where: short stacking energy: -226.892 Base-Backbone interact. energy: -2.217 local terms energy: -253.006337 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -30.759 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -712.269394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.269394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.269394 (E_RNA) where: Base-Base interactions energy: -482.762 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.911 local terms energy: -228.596073 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -542.012939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012939 (E_RNA) where: Base-Base interactions energy: -343.202 where: short stacking energy: -169.065 Base-Backbone interact. energy: -1.358 local terms energy: -197.452597 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -538.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917489 (E_RNA) where: Base-Base interactions energy: -354.943 where: short stacking energy: -151.136 Base-Backbone interact. energy: 0.913 local terms energy: -184.887863 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -465.305032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.305032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.305032 (E_RNA) where: Base-Base interactions energy: -288.500 where: short stacking energy: -144.334 Base-Backbone interact. energy: 0.359 local terms energy: -177.164437 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -230.738305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.738305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.738305 (E_RNA) where: Base-Base interactions energy: -70.921 where: short stacking energy: -51.181 Base-Backbone interact. energy: -1.757 local terms energy: -158.060299 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: 7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -941.375612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.375612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.375612 (E_RNA) where: Base-Base interactions energy: -656.838 where: short stacking energy: -273.253 Base-Backbone interact. energy: -1.990 local terms energy: -282.548036 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -85.000 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -868.868008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.868008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.868008 (E_RNA) where: Base-Base interactions energy: -596.703 where: short stacking energy: -279.233 Base-Backbone interact. energy: -2.290 local terms energy: -269.874679 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -79.912 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -842.631095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.631095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.631095 (E_RNA) where: Base-Base interactions energy: -573.690 where: short stacking energy: -250.223 Base-Backbone interact. energy: -0.442 local terms energy: -268.498711 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -794.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.626296 (E_RNA) where: Base-Base interactions energy: -538.180 where: short stacking energy: -239.059 Base-Backbone interact. energy: -0.707 local terms energy: -255.738907 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -75.436 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: 435 Temperature: 1.100000 Total energy: -778.927124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.927124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.927124 (E_RNA) where: Base-Base interactions energy: -529.187 where: short stacking energy: -223.883 Base-Backbone interact. energy: -1.438 local terms energy: -248.301746 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -719.634728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.634728 (E_RNA) where: Base-Base interactions energy: -472.625 where: short stacking energy: -207.399 Base-Backbone interact. energy: -0.131 local terms energy: -246.879239 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -62.358 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: 435 Temperature: 1.200000 Total energy: -572.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975267 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.808 local terms energy: -218.619353 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.790002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790002 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.762 local terms energy: -199.078568 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -438.384130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.384130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384130 (E_RNA) where: Base-Base interactions energy: -278.741 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.130 local terms energy: -159.512900 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -241.784145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.784145 (E_RNA) where: Base-Base interactions energy: -109.496 where: short stacking energy: -84.794 Base-Backbone interact. energy: 5.560 local terms energy: -137.848539 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -926.712695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.712695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.712695 (E_RNA) where: Base-Base interactions energy: -639.768 where: short stacking energy: -272.883 Base-Backbone interact. energy: -2.622 local terms energy: -284.323064 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -865.435857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.435857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.435857 (E_RNA) where: Base-Base interactions energy: -592.959 where: short stacking energy: -257.961 Base-Backbone interact. energy: -0.378 local terms energy: -272.099088 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -831.451754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.451754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.451754 (E_RNA) where: Base-Base interactions energy: -567.037 where: short stacking energy: -244.684 Base-Backbone interact. energy: -2.832 local terms energy: -261.582090 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -768.842198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.842198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.842198 (E_RNA) where: Base-Base interactions energy: -523.418 where: short stacking energy: -241.301 Base-Backbone interact. energy: -0.089 local terms energy: -245.335243 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -790.620344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.620344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.620344 (E_RNA) where: Base-Base interactions energy: -552.469 where: short stacking energy: -237.825 Base-Backbone interact. energy: -0.905 local terms energy: -237.246586 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -65.604 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -692.484702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.484702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.484702 (E_RNA) where: Base-Base interactions energy: -455.479 where: short stacking energy: -209.865 Base-Backbone interact. energy: -0.787 local terms energy: -236.218624 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -570.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291602 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -162.845 Base-Backbone interact. energy: -1.368 local terms energy: -199.235746 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -528.323842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323842 (E_RNA) where: Base-Base interactions energy: -334.373 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.701 local terms energy: -193.249225 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -36.410 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -424.243746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.243746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.243746 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -128.507 Base-Backbone interact. energy: 0.108 local terms energy: -162.960134 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -13.419 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: 436 Temperature: 1.350000 Total energy: -297.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.884363 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.725 local terms energy: -152.048433 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -917.719042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.719042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.719042 (E_RNA) where: Base-Base interactions energy: -641.489 where: short stacking energy: -245.945 Base-Backbone interact. energy: -0.680 local terms energy: -275.550044 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -869.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.318405 (E_RNA) where: Base-Base interactions energy: -588.987 where: short stacking energy: -254.105 Base-Backbone interact. energy: -2.685 local terms energy: -277.646352 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -34.205 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -815.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.386622 (E_RNA) where: Base-Base interactions energy: -537.361 where: short stacking energy: -241.598 Base-Backbone interact. energy: -2.157 local terms energy: -275.869230 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -795.093223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.093223 (E_RNA) where: Base-Base interactions energy: -539.515 where: short stacking energy: -236.926 Base-Backbone interact. energy: -1.249 local terms energy: -254.328899 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -753.675003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.675003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.675003 (E_RNA) where: Base-Base interactions energy: -506.252 where: short stacking energy: -239.954 Base-Backbone interact. energy: -1.482 local terms energy: -245.941493 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -758.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.284429 (E_RNA) where: Base-Base interactions energy: -519.425 where: short stacking energy: -228.541 Base-Backbone interact. energy: -2.721 local terms energy: -236.138563 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -59.256 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -553.793160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.793160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.793160 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.419 local terms energy: -197.463114 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -513.214429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214429 (E_RNA) where: Base-Base interactions energy: -320.542 where: short stacking energy: -152.602 Base-Backbone interact. energy: 2.201 local terms energy: -194.874113 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -416.793378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.793378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.793378 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -97.849 Base-Backbone interact. energy: -1.082 local terms energy: -175.591974 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -330.551580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.551580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.551580 (E_RNA) where: Base-Base interactions energy: -177.420 where: short stacking energy: -99.562 Base-Backbone interact. energy: -1.754 local terms energy: -151.377781 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -7.010 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -941.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.418437 (E_RNA) where: Base-Base interactions energy: -654.866 where: short stacking energy: -272.304 Base-Backbone interact. energy: -2.067 local terms energy: -284.485772 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -850.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.758670 (E_RNA) where: Base-Base interactions energy: -583.743 where: short stacking energy: -259.839 Base-Backbone interact. energy: -2.020 local terms energy: -264.995952 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -801.761412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.761412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.761412 (E_RNA) where: Base-Base interactions energy: -542.985 where: short stacking energy: -248.280 Base-Backbone interact. energy: -2.490 local terms energy: -256.286467 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -68.656 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -811.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.939649 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -241.000 Base-Backbone interact. energy: -1.385 local terms energy: -241.027444 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -767.813573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.813573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.813573 (E_RNA) where: Base-Base interactions energy: -516.822 where: short stacking energy: -218.186 Base-Backbone interact. energy: -1.250 local terms energy: -249.741521 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -719.455744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.455744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.455744 (E_RNA) where: Base-Base interactions energy: -483.220 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.490 local terms energy: -235.746187 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -558.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170104 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.989 local terms energy: -211.698252 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.976502 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -160.069 Base-Backbone interact. energy: 5.683 local terms energy: -180.238826 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -443.640854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.640854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.640854 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.365 local terms energy: -185.996985 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -30.779 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -297.839794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.839794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.839794 (E_RNA) where: Base-Base interactions energy: -142.467 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.555 local terms energy: -154.818256 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -4.762 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: 439 Temperature: 0.900000 Total energy: -914.496899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.496899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.496899 (E_RNA) where: Base-Base interactions energy: -644.672 where: short stacking energy: -278.242 Base-Backbone interact. energy: -1.601 local terms energy: -268.223670 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -84.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -849.204948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.204948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.204948 (E_RNA) where: Base-Base interactions energy: -580.177 where: short stacking energy: -256.131 Base-Backbone interact. energy: -1.974 local terms energy: -267.054321 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -74.929 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -818.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.500748 (E_RNA) where: Base-Base interactions energy: -556.492 where: short stacking energy: -266.273 Base-Backbone interact. energy: 1.226 local terms energy: -263.235294 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -825.099066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.099066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.099066 (E_RNA) where: Base-Base interactions energy: -569.657 where: short stacking energy: -236.901 Base-Backbone interact. energy: -1.350 local terms energy: -254.091898 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -779.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.798180 (E_RNA) where: Base-Base interactions energy: -536.738 where: short stacking energy: -218.355 Base-Backbone interact. energy: -0.337 local terms energy: -242.723052 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -744.926927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.926927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.926927 (E_RNA) where: Base-Base interactions energy: -506.993 where: short stacking energy: -216.744 Base-Backbone interact. energy: 0.612 local terms energy: -238.546197 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -605.281349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281349 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -181.406 Base-Backbone interact. energy: -2.189 local terms energy: -218.830897 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -512.832848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.832848 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.248 local terms energy: -213.043141 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -39.863 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -446.954290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.954290 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -116.911 Base-Backbone interact. energy: -1.027 local terms energy: -190.099537 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -245.001097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.001097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.001097 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.867 local terms energy: -136.732441 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -904.653445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.653445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.653445 (E_RNA) where: Base-Base interactions energy: -636.119 where: short stacking energy: -284.148 Base-Backbone interact. energy: -0.845 local terms energy: -267.689370 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -80.473 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -855.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.878762 (E_RNA) where: Base-Base interactions energy: -595.152 where: short stacking energy: -262.951 Base-Backbone interact. energy: -0.916 local terms energy: -259.810914 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -69.545 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -830.308790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.308790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.308790 (E_RNA) where: Base-Base interactions energy: -563.319 where: short stacking energy: -243.567 Base-Backbone interact. energy: -1.716 local terms energy: -265.273912 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -807.180300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.180300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.180300 (E_RNA) where: Base-Base interactions energy: -546.526 where: short stacking energy: -242.007 Base-Backbone interact. energy: -0.184 local terms energy: -260.470453 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -40.398 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -779.020574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.020574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.020574 (E_RNA) where: Base-Base interactions energy: -533.054 where: short stacking energy: -215.189 Base-Backbone interact. energy: 0.503 local terms energy: -246.469640 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -720.064435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.064435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.064435 (E_RNA) where: Base-Base interactions energy: -493.048 where: short stacking energy: -207.045 Base-Backbone interact. energy: 0.809 local terms energy: -227.825560 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -589.570323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570323 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -168.766 Base-Backbone interact. energy: -2.236 local terms energy: -207.117029 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -526.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.221037 (E_RNA) where: Base-Base interactions energy: -317.517 where: short stacking energy: -171.558 Base-Backbone interact. energy: 0.485 local terms energy: -209.188302 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -420.920145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.920145 (E_RNA) where: Base-Base interactions energy: -232.584 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.946 local terms energy: -187.390006 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -227.205008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.205008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.205008 (E_RNA) where: Base-Base interactions energy: -96.646 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.855 local terms energy: -129.704007 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: 0.039 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -919.981970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.981970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.981970 (E_RNA) where: Base-Base interactions energy: -621.052 where: short stacking energy: -260.913 Base-Backbone interact. energy: -2.766 local terms energy: -296.164516 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -851.515218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.515218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.515218 (E_RNA) where: Base-Base interactions energy: -589.104 where: short stacking energy: -254.559 Base-Backbone interact. energy: -1.493 local terms energy: -260.918146 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -78.740 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -842.065431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.065431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.065431 (E_RNA) where: Base-Base interactions energy: -573.403 where: short stacking energy: -253.111 Base-Backbone interact. energy: -2.286 local terms energy: -266.377153 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -71.556 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -831.721898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.721898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.721898 (E_RNA) where: Base-Base interactions energy: -558.456 where: short stacking energy: -257.880 Base-Backbone interact. energy: -1.368 local terms energy: -271.897851 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -785.833628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.833628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.833628 (E_RNA) where: Base-Base interactions energy: -529.740 where: short stacking energy: -231.193 Base-Backbone interact. energy: 0.457 local terms energy: -256.551158 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -737.910282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.910282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.910282 (E_RNA) where: Base-Base interactions energy: -504.553 where: short stacking energy: -228.279 Base-Backbone interact. energy: -0.423 local terms energy: -232.934150 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -26.060 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -581.524513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524513 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.527 local terms energy: -202.695899 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -541.216944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216944 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.391 local terms energy: -209.263968 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -34.352 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -445.363309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.363309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363309 (E_RNA) where: Base-Base interactions energy: -276.542 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.856 local terms energy: -167.965584 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -229.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.192160 (E_RNA) where: Base-Base interactions energy: -94.554 where: short stacking energy: -74.863 Base-Backbone interact. energy: -1.440 local terms energy: -133.198339 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -900.545248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.545248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.545248 (E_RNA) where: Base-Base interactions energy: -623.357 where: short stacking energy: -252.703 Base-Backbone interact. energy: -2.065 local terms energy: -275.122761 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -76.314 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -860.657733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.657733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.657733 (E_RNA) where: Base-Base interactions energy: -601.437 where: short stacking energy: -277.400 Base-Backbone interact. energy: -1.369 local terms energy: -257.852488 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -80.226 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -835.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.354651 (E_RNA) where: Base-Base interactions energy: -574.123 where: short stacking energy: -252.706 Base-Backbone interact. energy: -1.021 local terms energy: -260.210465 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.333 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -829.319181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.319181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.319181 (E_RNA) where: Base-Base interactions energy: -582.946 where: short stacking energy: -262.371 Base-Backbone interact. energy: -1.318 local terms energy: -245.055741 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -80.045 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -764.665411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.665411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.665411 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -230.959 Base-Backbone interact. energy: -0.844 local terms energy: -250.942058 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -738.887982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.887982 (E_RNA) where: Base-Base interactions energy: -502.105 where: short stacking energy: -215.298 Base-Backbone interact. energy: 2.010 local terms energy: -238.792705 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -597.586767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586767 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.013 local terms energy: -195.026030 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -33.984 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: 442 Temperature: 1.250000 Total energy: -508.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349142 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -151.905 Base-Backbone interact. energy: -1.714 local terms energy: -185.778159 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -27.299 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -425.033398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033398 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -122.860 Base-Backbone interact. energy: 3.142 local terms energy: -173.635520 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -261.615659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615659 (E_RNA) where: Base-Base interactions energy: -105.828 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.772 local terms energy: -155.015894 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: 7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -910.184530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.184530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.184530 (E_RNA) where: Base-Base interactions energy: -624.077 where: short stacking energy: -258.503 Base-Backbone interact. energy: -0.917 local terms energy: -285.190355 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -854.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.763028 (E_RNA) where: Base-Base interactions energy: -584.477 where: short stacking energy: -250.041 Base-Backbone interact. energy: -1.137 local terms energy: -269.149232 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -846.958021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.958021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.958021 (E_RNA) where: Base-Base interactions energy: -577.094 where: short stacking energy: -260.493 Base-Backbone interact. energy: 0.004 local terms energy: -269.868680 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -76.521 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -814.227635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.227635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.227635 (E_RNA) where: Base-Base interactions energy: -554.554 where: short stacking energy: -243.702 Base-Backbone interact. energy: -1.012 local terms energy: -258.662288 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -734.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.711732 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.177 local terms energy: -248.823167 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -799.058300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.058300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.058300 (E_RNA) where: Base-Base interactions energy: -542.439 where: short stacking energy: -239.508 Base-Backbone interact. energy: -1.097 local terms energy: -255.521911 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -566.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407417 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -172.563 Base-Backbone interact. energy: -1.023 local terms energy: -197.306192 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -519.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077247 (E_RNA) where: Base-Base interactions energy: -314.707 where: short stacking energy: -152.897 Base-Backbone interact. energy: -1.024 local terms energy: -203.346057 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -430.018274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.018274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.018274 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -120.412 Base-Backbone interact. energy: -1.107 local terms energy: -179.302968 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -253.435601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.435601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.435601 (E_RNA) where: Base-Base interactions energy: -112.089 where: short stacking energy: -87.312 Base-Backbone interact. energy: -0.689 local terms energy: -140.657324 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -905.004630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.004630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.004630 (E_RNA) where: Base-Base interactions energy: -618.450 where: short stacking energy: -263.208 Base-Backbone interact. energy: -2.891 local terms energy: -283.664270 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -869.176328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.176328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.176328 (E_RNA) where: Base-Base interactions energy: -598.508 where: short stacking energy: -253.808 Base-Backbone interact. energy: -0.895 local terms energy: -269.773747 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -844.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.455471 (E_RNA) where: Base-Base interactions energy: -587.605 where: short stacking energy: -258.211 Base-Backbone interact. energy: 6.062 local terms energy: -262.912875 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -76.311 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -779.782281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.782281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.782281 (E_RNA) where: Base-Base interactions energy: -538.287 where: short stacking energy: -234.163 Base-Backbone interact. energy: -1.109 local terms energy: -240.385571 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -67.598 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -823.004698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.004698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.004698 (E_RNA) where: Base-Base interactions energy: -575.657 where: short stacking energy: -256.760 Base-Backbone interact. energy: 6.218 local terms energy: -253.565112 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -744.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.076260 (E_RNA) where: Base-Base interactions energy: -501.187 where: short stacking energy: -224.884 Base-Backbone interact. energy: -0.876 local terms energy: -242.012456 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -514.788680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.788680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788680 (E_RNA) where: Base-Base interactions energy: -321.759 where: short stacking energy: -145.032 Base-Backbone interact. energy: -2.233 local terms energy: -190.797104 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -25.044 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -533.347677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347677 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -174.952 Base-Backbone interact. energy: 3.352 local terms energy: -171.100776 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -408.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.017786 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -147.842 Base-Backbone interact. energy: 0.586 local terms energy: -160.835454 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -235.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938402 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.835 local terms energy: -136.674637 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -0.354 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -895.306024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.306024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.306024 (E_RNA) where: Base-Base interactions energy: -622.536 where: short stacking energy: -275.914 Base-Backbone interact. energy: -2.467 local terms energy: -270.302646 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -851.575543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.575543 (E_RNA) where: Base-Base interactions energy: -579.725 where: short stacking energy: -250.214 Base-Backbone interact. energy: 0.976 local terms energy: -272.826052 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -79.433 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -852.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.499894 (E_RNA) where: Base-Base interactions energy: -600.226 where: short stacking energy: -249.259 Base-Backbone interact. energy: 0.002 local terms energy: -252.275578 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -64.112 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: 445 Temperature: 1.050000 Total energy: -794.130535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.130535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130535 (E_RNA) where: Base-Base interactions energy: -529.874 where: short stacking energy: -251.075 Base-Backbone interact. energy: 0.420 local terms energy: -264.675842 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -75.136 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -805.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.865660 (E_RNA) where: Base-Base interactions energy: -545.179 where: short stacking energy: -218.522 Base-Backbone interact. energy: -2.340 local terms energy: -258.346346 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -725.484720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.484720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.484720 (E_RNA) where: Base-Base interactions energy: -491.192 where: short stacking energy: -200.857 Base-Backbone interact. energy: -1.101 local terms energy: -233.191751 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -523.162274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.162274 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.477 local terms energy: -189.777274 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -38.154 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: 445 Temperature: 1.250000 Total energy: -528.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.476715 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.822 local terms energy: -197.059238 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -24.302 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -391.907769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907769 (E_RNA) where: Base-Base interactions energy: -220.653 where: short stacking energy: -121.562 Base-Backbone interact. energy: -1.009 local terms energy: -170.245832 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -248.170910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.170910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170910 (E_RNA) where: Base-Base interactions energy: -93.139 where: short stacking energy: -81.726 Base-Backbone interact. energy: 0.555 local terms energy: -155.587176 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -34.829 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: 446 Temperature: 0.900000 Total energy: -903.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.596393 (E_RNA) where: Base-Base interactions energy: -621.942 where: short stacking energy: -269.913 Base-Backbone interact. energy: -0.002 local terms energy: -281.651642 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -847.887512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.887512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.887512 (E_RNA) where: Base-Base interactions energy: -585.156 where: short stacking energy: -254.152 Base-Backbone interact. energy: -2.401 local terms energy: -260.330073 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -69.576 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -846.727740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.727740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.727740 (E_RNA) where: Base-Base interactions energy: -577.225 where: short stacking energy: -263.932 Base-Backbone interact. energy: -1.267 local terms energy: -268.236215 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -36.212 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -781.431286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.431286 (E_RNA) where: Base-Base interactions energy: -517.821 where: short stacking energy: -238.640 Base-Backbone interact. energy: 0.200 local terms energy: -263.809870 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -791.807089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.807089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.807089 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -228.356 Base-Backbone interact. energy: -0.672 local terms energy: -255.839505 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -69.363 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -721.187152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.187152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187152 (E_RNA) where: Base-Base interactions energy: -463.124 where: short stacking energy: -209.409 Base-Backbone interact. energy: -1.408 local terms energy: -256.655070 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -35.950 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -550.070746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070746 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -156.566 Base-Backbone interact. energy: 2.569 local terms energy: -197.738895 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -36.744 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -484.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145209 (E_RNA) where: Base-Base interactions energy: -309.871 where: short stacking energy: -140.750 Base-Backbone interact. energy: 0.529 local terms energy: -174.802941 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -26.485 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -428.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.964439 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -128.475 Base-Backbone interact. energy: 0.700 local terms energy: -169.396291 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -247.251868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.251868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251868 (E_RNA) where: Base-Base interactions energy: -100.658 where: short stacking energy: -90.600 Base-Backbone interact. energy: 0.492 local terms energy: -147.085883 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: 1.375 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: 447 Temperature: 0.900000 Total energy: -896.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.446534 (E_RNA) where: Base-Base interactions energy: -607.933 where: short stacking energy: -258.365 Base-Backbone interact. energy: -0.696 local terms energy: -287.817210 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -83.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -868.240744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.240744 (E_RNA) where: Base-Base interactions energy: -592.898 where: short stacking energy: -262.056 Base-Backbone interact. energy: -1.206 local terms energy: -274.136088 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -72.909 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -833.344553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.344553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.344553 (E_RNA) where: Base-Base interactions energy: -581.697 where: short stacking energy: -242.516 Base-Backbone interact. energy: -2.270 local terms energy: -249.378453 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -788.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.463231 (E_RNA) where: Base-Base interactions energy: -530.787 where: short stacking energy: -251.016 Base-Backbone interact. energy: -0.374 local terms energy: -257.302421 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -767.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.595005 (E_RNA) where: Base-Base interactions energy: -511.809 where: short stacking energy: -229.261 Base-Backbone interact. energy: -2.250 local terms energy: -253.536429 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -750.362151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.362151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.362151 (E_RNA) where: Base-Base interactions energy: -517.981 where: short stacking energy: -211.853 Base-Backbone interact. energy: -0.934 local terms energy: -231.446730 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -538.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983554 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.665 local terms energy: -200.229327 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -32.982 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: 447 Temperature: 1.250000 Total energy: -477.156836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.156836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156836 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -127.578 Base-Backbone interact. energy: -2.002 local terms energy: -173.260232 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -23.236 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -420.877088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.877088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877088 (E_RNA) where: Base-Base interactions energy: -250.009 where: short stacking energy: -127.898 Base-Backbone interact. energy: 0.726 local terms energy: -171.594416 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -20.187 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: 447 Temperature: 1.350000 Total energy: -236.572459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.572459 (E_RNA) where: Base-Base interactions energy: -97.167 where: short stacking energy: -81.886 Base-Backbone interact. energy: 6.186 local terms energy: -145.590886 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -895.262512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.262512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.262512 (E_RNA) where: Base-Base interactions energy: -618.720 where: short stacking energy: -247.972 Base-Backbone interact. energy: 1.550 local terms energy: -278.092502 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -82.501 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -857.635957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.635957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.635957 (E_RNA) where: Base-Base interactions energy: -572.982 where: short stacking energy: -247.389 Base-Backbone interact. energy: -1.720 local terms energy: -282.933376 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -75.705 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -842.778686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.778686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.778686 (E_RNA) where: Base-Base interactions energy: -577.886 where: short stacking energy: -254.681 Base-Backbone interact. energy: -0.288 local terms energy: -264.604019 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -73.970 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -806.104537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.104537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.104537 (E_RNA) where: Base-Base interactions energy: -563.384 where: short stacking energy: -231.290 Base-Backbone interact. energy: -3.134 local terms energy: -239.586597 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -66.997 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -774.774138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.774138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.774138 (E_RNA) where: Base-Base interactions energy: -532.825 where: short stacking energy: -233.850 Base-Backbone interact. energy: -0.623 local terms energy: -241.326353 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -741.315655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.315655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.315655 (E_RNA) where: Base-Base interactions energy: -510.639 where: short stacking energy: -219.867 Base-Backbone interact. energy: 1.560 local terms energy: -232.236722 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -61.998 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -567.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372886 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.314 local terms energy: -189.702267 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -512.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128229 (E_RNA) where: Base-Base interactions energy: -323.137 where: short stacking energy: -154.603 Base-Backbone interact. energy: 1.636 local terms energy: -190.627886 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -445.229209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.229209 (E_RNA) where: Base-Base interactions energy: -272.963 where: short stacking energy: -128.685 Base-Backbone interact. energy: -1.423 local terms energy: -170.843028 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -222.637732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.637732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.637732 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.749 local terms energy: -144.108677 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 8.173 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -906.235724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.235724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.235724 (E_RNA) where: Base-Base interactions energy: -624.971 where: short stacking energy: -276.898 Base-Backbone interact. energy: -2.381 local terms energy: -278.883261 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -80.366 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -866.508529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.508529 (E_RNA) where: Base-Base interactions energy: -605.784 where: short stacking energy: -254.192 Base-Backbone interact. energy: -1.386 local terms energy: -259.338454 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -72.954 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -838.386836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.386836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.386836 (E_RNA) where: Base-Base interactions energy: -573.750 where: short stacking energy: -252.166 Base-Backbone interact. energy: 0.172 local terms energy: -264.809463 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -779.625344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.625344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.625344 (E_RNA) where: Base-Base interactions energy: -520.287 where: short stacking energy: -219.912 Base-Backbone interact. energy: -0.920 local terms energy: -258.418468 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -63.523 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -798.345147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.345147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.345147 (E_RNA) where: Base-Base interactions energy: -549.248 where: short stacking energy: -223.485 Base-Backbone interact. energy: -0.443 local terms energy: -248.654105 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -737.519297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.519297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.519297 (E_RNA) where: Base-Base interactions energy: -502.470 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.203 local terms energy: -234.846555 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.981756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981756 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -166.235 Base-Backbone interact. energy: -1.601 local terms energy: -198.190461 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -462.400642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400642 (E_RNA) where: Base-Base interactions energy: -276.288 where: short stacking energy: -127.309 Base-Backbone interact. energy: -1.161 local terms energy: -184.951334 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -479.705297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.705297 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.899 local terms energy: -187.531026 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -247.690161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.690161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.690161 (E_RNA) where: Base-Base interactions energy: -91.278 where: short stacking energy: -88.927 Base-Backbone interact. energy: 0.031 local terms energy: -156.443377 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -889.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.458683 (E_RNA) where: Base-Base interactions energy: -611.743 where: short stacking energy: -266.539 Base-Backbone interact. energy: -2.591 local terms energy: -275.124748 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -849.342133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.342133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.342133 (E_RNA) where: Base-Base interactions energy: -581.093 where: short stacking energy: -258.960 Base-Backbone interact. energy: -0.817 local terms energy: -267.432496 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -76.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -814.944596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.944596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.944596 (E_RNA) where: Base-Base interactions energy: -556.514 where: short stacking energy: -244.642 Base-Backbone interact. energy: -3.096 local terms energy: -255.334829 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -72.413 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -852.899321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.899321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.899321 (E_RNA) where: Base-Base interactions energy: -578.407 where: short stacking energy: -245.064 Base-Backbone interact. energy: -1.088 local terms energy: -273.404801 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -799.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.164786 (E_RNA) where: Base-Base interactions energy: -561.982 where: short stacking energy: -232.159 Base-Backbone interact. energy: -0.318 local terms energy: -236.865311 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.126 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -763.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.263111 (E_RNA) where: Base-Base interactions energy: -514.808 where: short stacking energy: -225.954 Base-Backbone interact. energy: -2.302 local terms energy: -246.152516 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -65.019 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -578.318892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.318892 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -181.388 Base-Backbone interact. energy: -0.527 local terms energy: -184.385704 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -37.607 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -455.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025710 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -131.118 Base-Backbone interact. energy: -1.113 local terms energy: -187.995723 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -454.464808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.464808 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -128.906 Base-Backbone interact. energy: 0.263 local terms energy: -174.951722 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -25.663 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: 450 Temperature: 1.350000 Total energy: -262.261928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.261928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.261928 (E_RNA) where: Base-Base interactions energy: -121.538 where: short stacking energy: -103.644 Base-Backbone interact. energy: 2.825 local terms energy: -143.549900 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -6.159 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: 451 Temperature: 0.900000 Total energy: -874.072869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.072869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.072869 (E_RNA) where: Base-Base interactions energy: -596.188 where: short stacking energy: -268.728 Base-Backbone interact. energy: -1.324 local terms energy: -276.560203 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -80.896 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -852.241089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.241089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.241089 (E_RNA) where: Base-Base interactions energy: -582.121 where: short stacking energy: -238.124 Base-Backbone interact. energy: -0.818 local terms energy: -269.302004 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -76.055 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -826.745380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.745380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.745380 (E_RNA) where: Base-Base interactions energy: -554.923 where: short stacking energy: -256.073 Base-Backbone interact. energy: -0.494 local terms energy: -271.328999 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -79.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -835.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.467951 (E_RNA) where: Base-Base interactions energy: -578.608 where: short stacking energy: -245.731 Base-Backbone interact. energy: -0.267 local terms energy: -256.593676 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -73.205 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -787.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.941185 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -221.109 Base-Backbone interact. energy: -0.698 local terms energy: -254.285957 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -64.882 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -736.963493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.963493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.963493 (E_RNA) where: Base-Base interactions energy: -507.245 where: short stacking energy: -220.655 Base-Backbone interact. energy: 1.060 local terms energy: -230.778616 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -59.196 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: 451 Temperature: 1.200000 Total energy: -556.624669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624669 (E_RNA) where: Base-Base interactions energy: -358.729 where: short stacking energy: -183.263 Base-Backbone interact. energy: 1.081 local terms energy: -198.976975 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -34.846 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: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -422.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.958539 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -125.780 Base-Backbone interact. energy: 0.995 local terms energy: -161.167342 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -27.757 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -434.919593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.919593 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -128.442 Base-Backbone interact. energy: -2.372 local terms energy: -160.633287 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -222.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.583436 (E_RNA) where: Base-Base interactions energy: -66.643 where: short stacking energy: -57.661 Base-Backbone interact. energy: -1.636 local terms energy: -154.304081 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: 2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -876.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.572221 (E_RNA) where: Base-Base interactions energy: -593.666 where: short stacking energy: -259.596 Base-Backbone interact. energy: -1.414 local terms energy: -281.492167 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -74.313 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -854.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.263663 (E_RNA) where: Base-Base interactions energy: -575.024 where: short stacking energy: -257.690 Base-Backbone interact. energy: -1.863 local terms energy: -277.377045 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -864.316031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.316031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.316031 (E_RNA) where: Base-Base interactions energy: -601.319 where: short stacking energy: -249.795 Base-Backbone interact. energy: -1.221 local terms energy: -261.775331 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -779.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.596979 (E_RNA) where: Base-Base interactions energy: -515.607 where: short stacking energy: -224.677 Base-Backbone interact. energy: -1.074 local terms energy: -262.916160 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -774.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.901869 (E_RNA) where: Base-Base interactions energy: -548.482 where: short stacking energy: -231.606 Base-Backbone interact. energy: -1.175 local terms energy: -225.244823 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -55.524 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -750.240437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.240437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.240437 (E_RNA) where: Base-Base interactions energy: -515.323 where: short stacking energy: -217.904 Base-Backbone interact. energy: -1.267 local terms energy: -233.650452 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -549.914327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914327 (E_RNA) where: Base-Base interactions energy: -365.452 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.385 local terms energy: -184.078116 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -38.244 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -460.350034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.350034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.350034 (E_RNA) where: Base-Base interactions energy: -294.032 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.741 local terms energy: -165.577217 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -27.216 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: 452 Temperature: 1.300000 Total energy: -417.092231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.092231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.092231 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -116.020 Base-Backbone interact. energy: 3.841 local terms energy: -165.981544 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -238.743185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743185 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -66.890 Base-Backbone interact. energy: 3.229 local terms energy: -162.601055 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -20.554 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -872.813356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.813356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.813356 (E_RNA) where: Base-Base interactions energy: -596.532 where: short stacking energy: -266.672 Base-Backbone interact. energy: 3.137 local terms energy: -279.418707 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -887.616368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.616368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.616368 (E_RNA) where: Base-Base interactions energy: -602.365 where: short stacking energy: -265.386 Base-Backbone interact. energy: -1.123 local terms energy: -284.127975 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -80.017 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -811.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.222817 (E_RNA) where: Base-Base interactions energy: -550.604 where: short stacking energy: -249.951 Base-Backbone interact. energy: -0.145 local terms energy: -260.474102 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -68.246 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -822.104066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.104066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.104066 (E_RNA) where: Base-Base interactions energy: -562.640 where: short stacking energy: -240.337 Base-Backbone interact. energy: -2.149 local terms energy: -257.315326 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -774.779202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.779202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.779202 (E_RNA) where: Base-Base interactions energy: -532.841 where: short stacking energy: -241.269 Base-Backbone interact. energy: 0.050 local terms energy: -241.987942 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -68.627 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -768.410047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.410047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.410047 (E_RNA) where: Base-Base interactions energy: -523.644 where: short stacking energy: -225.165 Base-Backbone interact. energy: 2.066 local terms energy: -246.832310 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -551.683988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683988 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.919 local terms energy: -183.183475 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -34.784 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -483.210042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.210042 (E_RNA) where: Base-Base interactions energy: -296.309 where: short stacking energy: -157.502 Base-Backbone interact. energy: 0.492 local terms energy: -187.393171 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -32.763 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -431.236876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236876 (E_RNA) where: Base-Base interactions energy: -247.220 where: short stacking energy: -133.374 Base-Backbone interact. energy: -2.199 local terms energy: -181.817913 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -241.339803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339803 (E_RNA) where: Base-Base interactions energy: -89.593 where: short stacking energy: -67.414 Base-Backbone interact. energy: -1.022 local terms energy: -150.724716 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -2.848 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: 454 Temperature: 0.900000 Total energy: -909.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.161705 (E_RNA) where: Base-Base interactions energy: -633.352 where: short stacking energy: -256.156 Base-Backbone interact. energy: -0.978 local terms energy: -274.831600 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -870.322515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.322515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.322515 (E_RNA) where: Base-Base interactions energy: -602.432 where: short stacking energy: -270.030 Base-Backbone interact. energy: -1.859 local terms energy: -266.030941 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -73.696 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: 454 Temperature: 1.000000 Total energy: -833.276327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.276327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.276327 (E_RNA) where: Base-Base interactions energy: -567.617 where: short stacking energy: -234.516 Base-Backbone interact. energy: -0.860 local terms energy: -264.798612 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -68.186 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -785.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.731408 (E_RNA) where: Base-Base interactions energy: -544.862 where: short stacking energy: -228.218 Base-Backbone interact. energy: -0.833 local terms energy: -240.035933 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -766.130024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.130024 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.578 local terms energy: -251.038352 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -69.875 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: 454 Temperature: 1.150000 Total energy: -759.705792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.705792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.705792 (E_RNA) where: Base-Base interactions energy: -506.745 where: short stacking energy: -229.735 Base-Backbone interact. energy: -0.364 local terms energy: -252.596428 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -63.958 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -531.526001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526001 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.206 local terms energy: -213.576147 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.074 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -524.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.326033 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.619 local terms energy: -170.661159 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -28.240 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -428.387766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.387766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.387766 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -121.418 Base-Backbone interact. energy: 0.415 local terms energy: -179.717350 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -226.986605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.986605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.986605 (E_RNA) where: Base-Base interactions energy: -78.717 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.496 local terms energy: -147.773252 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -896.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.487001 (E_RNA) where: Base-Base interactions energy: -614.236 where: short stacking energy: -264.654 Base-Backbone interact. energy: -0.518 local terms energy: -281.733858 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -80.127 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -855.686033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.686033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.686033 (E_RNA) where: Base-Base interactions energy: -578.527 where: short stacking energy: -253.862 Base-Backbone interact. energy: -0.856 local terms energy: -276.302303 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -826.112169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.112169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.112169 (E_RNA) where: Base-Base interactions energy: -564.921 where: short stacking energy: -240.132 Base-Backbone interact. energy: -1.838 local terms energy: -259.353203 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -830.324167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.324167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.324167 (E_RNA) where: Base-Base interactions energy: -578.866 where: short stacking energy: -263.573 Base-Backbone interact. energy: -0.620 local terms energy: -250.838455 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -738.480230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.480230 (E_RNA) where: Base-Base interactions energy: -490.392 where: short stacking energy: -219.624 Base-Backbone interact. energy: -0.219 local terms energy: -247.869637 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -713.073765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.073765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.073765 (E_RNA) where: Base-Base interactions energy: -488.670 where: short stacking energy: -217.750 Base-Backbone interact. energy: -0.168 local terms energy: -224.236493 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -481.020911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.020911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020911 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -138.055 Base-Backbone interact. energy: -1.440 local terms energy: -178.326775 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -518.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.130624 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -148.865 Base-Backbone interact. energy: 0.559 local terms energy: -165.197091 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -473.051225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.051225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051225 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -131.713 Base-Backbone interact. energy: 0.052 local terms energy: -182.085543 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -225.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.334312 (E_RNA) where: Base-Base interactions energy: -81.612 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.947 local terms energy: -142.775450 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: 17.388 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -865.790321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.790321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.790321 (E_RNA) where: Base-Base interactions energy: -605.354 where: short stacking energy: -251.497 Base-Backbone interact. energy: -1.434 local terms energy: -259.002628 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -71.009 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -873.847953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.847953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.847953 (E_RNA) where: Base-Base interactions energy: -605.269 where: short stacking energy: -257.866 Base-Backbone interact. energy: -1.796 local terms energy: -266.782143 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -849.385404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.385404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.385404 (E_RNA) where: Base-Base interactions energy: -596.419 where: short stacking energy: -264.031 Base-Backbone interact. energy: -2.815 local terms energy: -250.151520 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -793.676024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.676024 (E_RNA) where: Base-Base interactions energy: -542.002 where: short stacking energy: -238.692 Base-Backbone interact. energy: -0.565 local terms energy: -251.108940 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -63.790 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -722.566096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.566096 (E_RNA) where: Base-Base interactions energy: -479.394 where: short stacking energy: -219.278 Base-Backbone interact. energy: -1.166 local terms energy: -242.005878 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -707.775118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.775118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.775118 (E_RNA) where: Base-Base interactions energy: -476.050 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.745 local terms energy: -230.979791 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -31.977 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823936 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -164.915 Base-Backbone interact. energy: 1.148 local terms energy: -195.063686 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -446.228053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.228053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.228053 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.301 local terms energy: -169.411722 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -19.410 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -506.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.867171 (E_RNA) where: Base-Base interactions energy: -329.928 where: short stacking energy: -133.780 Base-Backbone interact. energy: -2.547 local terms energy: -174.391878 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -239.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.176098 (E_RNA) where: Base-Base interactions energy: -105.411 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.502 local terms energy: -133.262617 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -869.426779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.426779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.426779 (E_RNA) where: Base-Base interactions energy: -610.907 where: short stacking energy: -259.932 Base-Backbone interact. energy: -0.079 local terms energy: -258.441484 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -37.871 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -872.725476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.725476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.725476 (E_RNA) where: Base-Base interactions energy: -604.948 where: short stacking energy: -254.315 Base-Backbone interact. energy: -1.763 local terms energy: -266.013889 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -817.913935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.913935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.913935 (E_RNA) where: Base-Base interactions energy: -554.625 where: short stacking energy: -239.769 Base-Backbone interact. energy: -0.373 local terms energy: -262.915454 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -795.094327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.094327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.094327 (E_RNA) where: Base-Base interactions energy: -543.621 where: short stacking energy: -240.688 Base-Backbone interact. energy: -0.232 local terms energy: -251.240654 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -68.593 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -719.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.195486 (E_RNA) where: Base-Base interactions energy: -473.210 where: short stacking energy: -226.089 Base-Backbone interact. energy: 0.488 local terms energy: -246.473771 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -681.638389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.638389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.638389 (E_RNA) where: Base-Base interactions energy: -470.400 where: short stacking energy: -217.136 Base-Backbone interact. energy: -0.820 local terms energy: -210.417929 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -576.878573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878573 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.501 local terms energy: -184.608662 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -507.348396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348396 (E_RNA) where: Base-Base interactions energy: -312.669 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.769 local terms energy: -193.910595 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -25.806 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -438.447053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447053 (E_RNA) where: Base-Base interactions energy: -265.062 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.952 local terms energy: -174.337098 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -227.939586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939586 (E_RNA) where: Base-Base interactions energy: -86.888 where: short stacking energy: -84.131 Base-Backbone interact. energy: 0.628 local terms energy: -141.679373 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -900.417929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.417929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.417929 (E_RNA) where: Base-Base interactions energy: -625.446 where: short stacking energy: -266.974 Base-Backbone interact. energy: -1.570 local terms energy: -273.402794 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -76.266 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -881.151342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.151342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.151342 (E_RNA) where: Base-Base interactions energy: -619.276 where: short stacking energy: -269.542 Base-Backbone interact. energy: -0.582 local terms energy: -261.293507 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -811.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.130911 (E_RNA) where: Base-Base interactions energy: -551.092 where: short stacking energy: -242.279 Base-Backbone interact. energy: -1.087 local terms energy: -258.951940 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -800.344921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.344921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.344921 (E_RNA) where: Base-Base interactions energy: -559.113 where: short stacking energy: -242.387 Base-Backbone interact. energy: -2.775 local terms energy: -238.456610 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -72.124 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -776.213116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.213116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.213116 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -238.858 Base-Backbone interact. energy: 1.138 local terms energy: -238.692299 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -66.503 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -657.262792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.262792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.262792 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -187.874 Base-Backbone interact. energy: -0.886 local terms energy: -214.211536 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -619.965009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.965009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.965009 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -184.842 Base-Backbone interact. energy: -1.938 local terms energy: -209.164874 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -39.603 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -487.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234364 (E_RNA) where: Base-Base interactions energy: -295.999 where: short stacking energy: -142.880 Base-Backbone interact. energy: 0.770 local terms energy: -192.005378 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -425.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.157985 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -129.431 Base-Backbone interact. energy: 1.188 local terms energy: -163.928596 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -240.109454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.109454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.109454 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.931 local terms energy: -145.944520 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: 3.674 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: 459 Temperature: 0.900000 Total energy: -895.872677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.872677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.872677 (E_RNA) where: Base-Base interactions energy: -622.243 where: short stacking energy: -276.194 Base-Backbone interact. energy: -2.180 local terms energy: -271.449781 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -852.097069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.097069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.097069 (E_RNA) where: Base-Base interactions energy: -575.117 where: short stacking energy: -255.537 Base-Backbone interact. energy: -1.365 local terms energy: -275.614355 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -71.306 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -805.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.682555 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -240.791 Base-Backbone interact. energy: -1.136 local terms energy: -258.979740 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -70.745 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -811.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.657140 (E_RNA) where: Base-Base interactions energy: -545.596 where: short stacking energy: -250.801 Base-Backbone interact. energy: -0.666 local terms energy: -265.394413 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -795.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.550364 (E_RNA) where: Base-Base interactions energy: -560.169 where: short stacking energy: -242.416 Base-Backbone interact. energy: -0.603 local terms energy: -234.778064 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -69.985 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -642.107742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.107742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.107742 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -203.471 Base-Backbone interact. energy: -1.310 local terms energy: -222.572928 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -598.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215616 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -152.543 Base-Backbone interact. energy: -2.566 local terms energy: -202.691374 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -517.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618964 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -153.805 Base-Backbone interact. energy: 2.773 local terms energy: -203.985408 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -435.001325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.001325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.001325 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -123.228 Base-Backbone interact. energy: -1.193 local terms energy: -173.273646 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -241.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.519343 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -85.334 Base-Backbone interact. energy: 0.761 local terms energy: -142.714559 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: 4.652 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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -914.997422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.997422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.997422 (E_RNA) where: Base-Base interactions energy: -627.296 where: short stacking energy: -265.712 Base-Backbone interact. energy: -0.553 local terms energy: -287.148913 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -848.483272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.483272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.483272 (E_RNA) where: Base-Base interactions energy: -585.294 where: short stacking energy: -262.554 Base-Backbone interact. energy: -1.906 local terms energy: -261.283716 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -803.180912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.180912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.180912 (E_RNA) where: Base-Base interactions energy: -535.494 where: short stacking energy: -239.292 Base-Backbone interact. energy: -0.483 local terms energy: -267.203384 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -774.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.111157 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -221.547 Base-Backbone interact. energy: -1.288 local terms energy: -264.061420 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -759.917847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.917847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.917847 (E_RNA) where: Base-Base interactions energy: -505.508 where: short stacking energy: -220.557 Base-Backbone interact. energy: -1.555 local terms energy: -252.854642 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -678.048615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.048615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.048615 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -212.047 Base-Backbone interact. energy: 0.678 local terms energy: -237.384446 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -575.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763669 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.973 local terms energy: -212.860093 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.410 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -521.408210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408210 (E_RNA) where: Base-Base interactions energy: -321.354 where: short stacking energy: -137.717 Base-Backbone interact. energy: 1.666 local terms energy: -201.720269 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -455.124507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124507 (E_RNA) where: Base-Base interactions energy: -270.181 where: short stacking energy: -122.625 Base-Backbone interact. energy: 1.894 local terms energy: -186.837049 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -18.689 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -244.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.660976 (E_RNA) where: Base-Base interactions energy: -111.840 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.750 local terms energy: -132.070296 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -906.039108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.039108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.039108 (E_RNA) where: Base-Base interactions energy: -629.670 where: short stacking energy: -263.325 Base-Backbone interact. energy: -0.794 local terms energy: -275.575114 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -864.394218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.394218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.394218 (E_RNA) where: Base-Base interactions energy: -598.954 where: short stacking energy: -268.439 Base-Backbone interact. energy: -0.850 local terms energy: -264.589762 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -75.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -797.615920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.615920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.615920 (E_RNA) where: Base-Base interactions energy: -536.454 where: short stacking energy: -258.758 Base-Backbone interact. energy: -0.930 local terms energy: -260.231478 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -76.674 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -800.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.576410 (E_RNA) where: Base-Base interactions energy: -543.764 where: short stacking energy: -241.332 Base-Backbone interact. energy: -0.960 local terms energy: -255.853050 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -60.715 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -771.786090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.786090 (E_RNA) where: Base-Base interactions energy: -520.478 where: short stacking energy: -236.129 Base-Backbone interact. energy: -1.989 local terms energy: -249.318891 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -71.962 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -731.252005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.252005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.252005 (E_RNA) where: Base-Base interactions energy: -490.508 where: short stacking energy: -201.273 Base-Backbone interact. energy: -1.028 local terms energy: -239.715645 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -61.207 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -587.028013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028013 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -165.405 Base-Backbone interact. energy: -2.360 local terms energy: -198.919223 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -520.866913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866913 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -156.424 Base-Backbone interact. energy: -1.471 local terms energy: -183.617652 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -430.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.573269 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -127.774 Base-Backbone interact. energy: -2.629 local terms energy: -167.108227 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -266.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.285924 (E_RNA) where: Base-Base interactions energy: -127.688 where: short stacking energy: -82.914 Base-Backbone interact. energy: 2.138 local terms energy: -140.735044 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: 2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -880.993672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.993672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.993672 (E_RNA) where: Base-Base interactions energy: -598.805 where: short stacking energy: -262.563 Base-Backbone interact. energy: -1.703 local terms energy: -280.485616 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -870.950651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.950651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.950651 (E_RNA) where: Base-Base interactions energy: -610.163 where: short stacking energy: -255.807 Base-Backbone interact. energy: -0.466 local terms energy: -260.321837 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -75.447 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -773.642895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.642895 (E_RNA) where: Base-Base interactions energy: -522.247 where: short stacking energy: -229.476 Base-Backbone interact. energy: 0.361 local terms energy: -251.756462 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -58.278 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -778.911830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.911830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.911830 (E_RNA) where: Base-Base interactions energy: -518.277 where: short stacking energy: -223.205 Base-Backbone interact. energy: -2.736 local terms energy: -257.899077 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -64.100 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -742.774791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.774791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.774791 (E_RNA) where: Base-Base interactions energy: -495.081 where: short stacking energy: -222.369 Base-Backbone interact. energy: -1.394 local terms energy: -246.299488 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -754.353493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353493 (E_RNA) where: Base-Base interactions energy: -506.924 where: short stacking energy: -227.259 Base-Backbone interact. energy: -1.532 local terms energy: -245.897532 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -566.299540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299540 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.746 local terms energy: -202.270692 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949316 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.598 local terms energy: -197.329561 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -28.312 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -437.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.427698 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.226 local terms energy: -183.892695 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -259.477402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.477402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.477402 (E_RNA) where: Base-Base interactions energy: -104.774 where: short stacking energy: -78.301 Base-Backbone interact. energy: 2.332 local terms energy: -157.034920 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -0.343 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -891.263237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.263237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.263237 (E_RNA) where: Base-Base interactions energy: -606.616 where: short stacking energy: -271.919 Base-Backbone interact. energy: -3.800 local terms energy: -280.847416 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -78.618 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -888.671609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.671609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.671609 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -263.072 Base-Backbone interact. energy: -0.233 local terms energy: -286.001092 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -80.136 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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -810.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.224278 (E_RNA) where: Base-Base interactions energy: -554.272 where: short stacking energy: -238.991 Base-Backbone interact. energy: -0.650 local terms energy: -255.302154 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -779.858869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.858869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.858869 (E_RNA) where: Base-Base interactions energy: -512.149 where: short stacking energy: -224.416 Base-Backbone interact. energy: -0.802 local terms energy: -266.907765 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -68.576 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -656.176582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.176582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.176582 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -192.856 Base-Backbone interact. energy: -2.067 local terms energy: -232.060415 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -733.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.214701 (E_RNA) where: Base-Base interactions energy: -506.158 where: short stacking energy: -226.436 Base-Backbone interact. energy: 1.404 local terms energy: -228.460465 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -605.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739262 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -194.238 Base-Backbone interact. energy: -1.202 local terms energy: -201.287199 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -538.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097929 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -161.552 Base-Backbone interact. energy: -1.326 local terms energy: -181.999575 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -487.508291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508291 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -131.140 Base-Backbone interact. energy: -0.380 local terms energy: -178.544014 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -20.503 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: 463 Temperature: 1.350000 Total energy: -218.863849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863849 (E_RNA) where: Base-Base interactions energy: -84.115 where: short stacking energy: -81.447 Base-Backbone interact. energy: -1.542 local terms energy: -133.206622 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -14.968 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -874.719699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.719699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.719699 (E_RNA) where: Base-Base interactions energy: -585.270 where: short stacking energy: -257.000 Base-Backbone interact. energy: -4.469 local terms energy: -284.981209 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -860.981728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.981728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.981728 (E_RNA) where: Base-Base interactions energy: -582.249 where: short stacking energy: -245.368 Base-Backbone interact. energy: 0.421 local terms energy: -279.153722 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -43.821 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -803.134977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.134977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.134977 (E_RNA) where: Base-Base interactions energy: -561.530 where: short stacking energy: -236.852 Base-Backbone interact. energy: 0.362 local terms energy: -241.967392 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -743.501798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.501798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.501798 (E_RNA) where: Base-Base interactions energy: -487.177 where: short stacking energy: -226.870 Base-Backbone interact. energy: -1.708 local terms energy: -254.616960 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -753.004681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.004681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.004681 (E_RNA) where: Base-Base interactions energy: -494.362 where: short stacking energy: -229.140 Base-Backbone interact. energy: -1.287 local terms energy: -257.355343 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -35.751 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -619.420371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.420371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.420371 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -184.158 Base-Backbone interact. energy: -0.737 local terms energy: -209.713142 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -604.112435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112435 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -177.825 Base-Backbone interact. energy: 1.188 local terms energy: -199.222677 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -29.360 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -575.152717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152717 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.507 local terms energy: -201.465602 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -34.763 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -493.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147742 (E_RNA) where: Base-Base interactions energy: -314.287 where: short stacking energy: -148.750 Base-Backbone interact. energy: 0.866 local terms energy: -179.726640 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -240.760177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.760177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.760177 (E_RNA) where: Base-Base interactions energy: -95.425 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.376 local terms energy: -144.958612 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: 4.837 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -865.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.214157 (E_RNA) where: Base-Base interactions energy: -596.533 where: short stacking energy: -275.747 Base-Backbone interact. energy: -1.227 local terms energy: -267.454588 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -74.287 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -860.489602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.489602 (E_RNA) where: Base-Base interactions energy: -582.370 where: short stacking energy: -248.467 Base-Backbone interact. energy: -0.724 local terms energy: -277.395327 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -849.506286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.506286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.506286 (E_RNA) where: Base-Base interactions energy: -583.409 where: short stacking energy: -245.250 Base-Backbone interact. energy: -0.853 local terms energy: -265.244583 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -74.839 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -786.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458021 (E_RNA) where: Base-Base interactions energy: -527.990 where: short stacking energy: -245.250 Base-Backbone interact. energy: 0.682 local terms energy: -259.149926 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -725.662879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.662879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662879 (E_RNA) where: Base-Base interactions energy: -487.724 where: short stacking energy: -236.650 Base-Backbone interact. energy: -2.318 local terms energy: -235.621023 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -649.585861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.585861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585861 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -191.221 Base-Backbone interact. energy: -1.381 local terms energy: -233.594851 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -578.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704983 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -166.914 Base-Backbone interact. energy: -1.167 local terms energy: -204.484334 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -38.681 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.961328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961328 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -167.269 Base-Backbone interact. energy: 1.216 local terms energy: -179.383774 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -425.844797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.844797 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -110.831 Base-Backbone interact. energy: -2.134 local terms energy: -178.219266 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -227.107118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.107118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.107118 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -60.299 Base-Backbone interact. energy: -1.428 local terms energy: -153.703347 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: 8.905 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: 466 Temperature: 0.900000 Total energy: -880.570788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.570788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.570788 (E_RNA) where: Base-Base interactions energy: -601.767 where: short stacking energy: -265.097 Base-Backbone interact. energy: -0.728 local terms energy: -278.075720 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -75.905 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -854.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.693638 (E_RNA) where: Base-Base interactions energy: -586.537 where: short stacking energy: -263.637 Base-Backbone interact. energy: -2.645 local terms energy: -265.511539 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -70.683 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -847.353834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.353834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.353834 (E_RNA) where: Base-Base interactions energy: -583.978 where: short stacking energy: -254.990 Base-Backbone interact. energy: -0.610 local terms energy: -262.765604 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -749.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.445504 (E_RNA) where: Base-Base interactions energy: -499.651 where: short stacking energy: -230.367 Base-Backbone interact. energy: -1.120 local terms energy: -248.674028 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -716.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.930324 (E_RNA) where: Base-Base interactions energy: -478.854 where: short stacking energy: -223.235 Base-Backbone interact. energy: -0.355 local terms energy: -237.721352 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -33.904 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -666.285355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.285355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.285355 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -211.058 Base-Backbone interact. energy: -0.393 local terms energy: -238.288859 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.421109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421109 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -172.569 Base-Backbone interact. energy: 5.175 local terms energy: -196.815683 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -575.959748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959748 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.505 local terms energy: -199.455287 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -400.903433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903433 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -123.338 Base-Backbone interact. energy: 2.323 local terms energy: -169.119225 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -233.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.162375 (E_RNA) where: Base-Base interactions energy: -86.584 where: short stacking energy: -85.088 Base-Backbone interact. energy: -1.382 local terms energy: -145.196429 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -863.889474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.889474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.889474 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -241.007 Base-Backbone interact. energy: -2.264 local terms energy: -265.596792 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -66.871 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -853.256174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.256174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.256174 (E_RNA) where: Base-Base interactions energy: -568.218 where: short stacking energy: -240.901 Base-Backbone interact. energy: -2.159 local terms energy: -282.879314 where: bonds (distance) C4'-P energy: -58.026 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -69.743 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: 467 Temperature: 1.000000 Total energy: -832.345801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.345801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.345801 (E_RNA) where: Base-Base interactions energy: -567.937 where: short stacking energy: -263.134 Base-Backbone interact. energy: -1.076 local terms energy: -263.332179 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -763.960532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.960532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.960532 (E_RNA) where: Base-Base interactions energy: -515.531 where: short stacking energy: -229.228 Base-Backbone interact. energy: -0.436 local terms energy: -247.993638 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -692.509463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.509463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.509463 (E_RNA) where: Base-Base interactions energy: -462.527 where: short stacking energy: -212.470 Base-Backbone interact. energy: 2.044 local terms energy: -232.026082 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -668.879291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.879291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.879291 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -203.477 Base-Backbone interact. energy: -2.194 local terms energy: -225.226510 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -586.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283600 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -175.572 Base-Backbone interact. energy: 1.476 local terms energy: -196.726484 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -35.460 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: 467 Temperature: 1.250000 Total energy: -576.277354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277354 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -156.436 Base-Backbone interact. energy: -1.666 local terms energy: -183.195288 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -464.298225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.298225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298225 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -137.952 Base-Backbone interact. energy: 2.718 local terms energy: -179.517086 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -226.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.865101 (E_RNA) where: Base-Base interactions energy: -83.229 where: short stacking energy: -77.540 Base-Backbone interact. energy: 0.741 local terms energy: -144.376713 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: 4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -876.169176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.169176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.169176 (E_RNA) where: Base-Base interactions energy: -596.286 where: short stacking energy: -270.622 Base-Backbone interact. energy: -0.006 local terms energy: -279.877341 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -848.790588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.790588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.790588 (E_RNA) where: Base-Base interactions energy: -578.414 where: short stacking energy: -252.060 Base-Backbone interact. energy: -1.582 local terms energy: -268.794717 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -37.840 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -828.434942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.434942 (E_RNA) where: Base-Base interactions energy: -581.512 where: short stacking energy: -257.978 Base-Backbone interact. energy: -0.632 local terms energy: -246.291065 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -70.402 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -785.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.338042 (E_RNA) where: Base-Base interactions energy: -531.513 where: short stacking energy: -236.987 Base-Backbone interact. energy: -1.678 local terms energy: -252.147669 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -69.911 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: 468 Temperature: 1.100000 Total energy: -697.185836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.185836 (E_RNA) where: Base-Base interactions energy: -461.863 where: short stacking energy: -186.847 Base-Backbone interact. energy: -1.063 local terms energy: -234.259425 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -692.122744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.122744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.122744 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -218.695 Base-Backbone interact. energy: 1.990 local terms energy: -226.645449 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -610.870723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870723 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -182.133 Base-Backbone interact. energy: -1.043 local terms energy: -207.353785 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -36.895 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: 468 Temperature: 1.250000 Total energy: -528.376083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376083 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -157.897 Base-Backbone interact. energy: -1.019 local terms energy: -195.136313 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -496.679588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679588 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -140.178 Base-Backbone interact. energy: 0.691 local terms energy: -178.723442 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -19.216 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: 468 Temperature: 1.350000 Total energy: -244.854863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.854863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.854863 (E_RNA) where: Base-Base interactions energy: -94.082 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.253 local terms energy: -150.520293 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -870.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.215106 (E_RNA) where: Base-Base interactions energy: -597.347 where: short stacking energy: -262.984 Base-Backbone interact. energy: -0.545 local terms energy: -272.323046 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -889.016550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.016550 (E_RNA) where: Base-Base interactions energy: -606.639 where: short stacking energy: -251.468 Base-Backbone interact. energy: -0.436 local terms energy: -281.941509 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -71.662 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -848.321263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.321263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.321263 (E_RNA) where: Base-Base interactions energy: -581.940 where: short stacking energy: -247.561 Base-Backbone interact. energy: 0.163 local terms energy: -266.544089 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -780.591033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.591033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.591033 (E_RNA) where: Base-Base interactions energy: -523.384 where: short stacking energy: -246.284 Base-Backbone interact. energy: -0.345 local terms energy: -256.862103 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -699.663728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.663728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.663728 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -196.717 Base-Backbone interact. energy: 1.321 local terms energy: -238.282782 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -678.328467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.328467 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -203.382 Base-Backbone interact. energy: 0.682 local terms energy: -235.311191 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -28.605 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -620.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.034380 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -185.927 Base-Backbone interact. energy: -1.411 local terms energy: -196.707219 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.861 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -542.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419116 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -170.596 Base-Backbone interact. energy: -2.117 local terms energy: -183.586763 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -26.691 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -497.482067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482067 (E_RNA) where: Base-Base interactions energy: -314.173 where: short stacking energy: -150.357 Base-Backbone interact. energy: -1.607 local terms energy: -181.702240 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -34.782 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: 469 Temperature: 1.350000 Total energy: -235.499003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.499003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.499003 (E_RNA) where: Base-Base interactions energy: -111.868 where: short stacking energy: -74.661 Base-Backbone interact. energy: 1.870 local terms energy: -125.500907 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -881.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.620010 (E_RNA) where: Base-Base interactions energy: -604.301 where: short stacking energy: -271.109 Base-Backbone interact. energy: -2.936 local terms energy: -274.383522 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -76.556 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -880.867966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.867966 (E_RNA) where: Base-Base interactions energy: -602.516 where: short stacking energy: -251.585 Base-Backbone interact. energy: -3.688 local terms energy: -274.664039 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -78.696 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -860.566089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.566089 (E_RNA) where: Base-Base interactions energy: -603.790 where: short stacking energy: -251.081 Base-Backbone interact. energy: -2.203 local terms energy: -254.572839 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -76.755 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: 470 Temperature: 1.050000 Total energy: -743.364680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.364680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.364680 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -223.747 Base-Backbone interact. energy: 1.726 local terms energy: -252.719374 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -63.753 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -730.626885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.626885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.626885 (E_RNA) where: Base-Base interactions energy: -484.081 where: short stacking energy: -220.074 Base-Backbone interact. energy: 0.085 local terms energy: -246.630657 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -658.378371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.378371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.378371 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -196.275 Base-Backbone interact. energy: -1.723 local terms energy: -229.876449 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -632.429146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.429146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.429146 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.954 local terms energy: -218.661712 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -536.716448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716448 (E_RNA) where: Base-Base interactions energy: -348.307 where: short stacking energy: -142.679 Base-Backbone interact. energy: -1.263 local terms energy: -187.146195 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -472.936103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936103 (E_RNA) where: Base-Base interactions energy: -289.894 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.143 local terms energy: -183.184935 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -273.676922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.676922 (E_RNA) where: Base-Base interactions energy: -130.844 where: short stacking energy: -88.705 Base-Backbone interact. energy: 1.265 local terms energy: -144.098396 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -891.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.427388 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -257.528 Base-Backbone interact. energy: 0.863 local terms energy: -286.164586 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -72.843 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -876.309793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.309793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.309793 (E_RNA) where: Base-Base interactions energy: -589.657 where: short stacking energy: -240.152 Base-Backbone interact. energy: 0.246 local terms energy: -286.898151 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -79.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -849.984720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.984720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.984720 (E_RNA) where: Base-Base interactions energy: -590.052 where: short stacking energy: -241.521 Base-Backbone interact. energy: -1.788 local terms energy: -258.144173 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -73.758 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: 471 Temperature: 1.050000 Total energy: -739.736947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.736947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.736947 (E_RNA) where: Base-Base interactions energy: -512.529 where: short stacking energy: -227.684 Base-Backbone interact. energy: 0.520 local terms energy: -227.727654 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -742.480441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.480441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.480441 (E_RNA) where: Base-Base interactions energy: -488.930 where: short stacking energy: -210.640 Base-Backbone interact. energy: -2.419 local terms energy: -251.131319 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -594.014033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014033 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -175.753 Base-Backbone interact. energy: 0.420 local terms energy: -196.182267 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -33.848 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -637.384962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.384962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.384962 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -202.312 Base-Backbone interact. energy: -1.515 local terms energy: -224.028212 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -512.270273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.270273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270273 (E_RNA) where: Base-Base interactions energy: -307.570 where: short stacking energy: -146.635 Base-Backbone interact. energy: -1.298 local terms energy: -203.402497 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -542.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469558 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -153.645 Base-Backbone interact. energy: 4.353 local terms energy: -186.222757 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.732 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: 471 Temperature: 1.350000 Total energy: -238.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.796225 (E_RNA) where: Base-Base interactions energy: -78.413 where: short stacking energy: -54.403 Base-Backbone interact. energy: -1.280 local terms energy: -159.102478 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -896.625925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.625925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.625925 (E_RNA) where: Base-Base interactions energy: -608.402 where: short stacking energy: -266.162 Base-Backbone interact. energy: -1.479 local terms energy: -286.744569 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -85.460 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -871.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.133147 (E_RNA) where: Base-Base interactions energy: -594.288 where: short stacking energy: -258.966 Base-Backbone interact. energy: -1.558 local terms energy: -275.287200 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -71.491 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -873.699164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.699164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.699164 (E_RNA) where: Base-Base interactions energy: -593.582 where: short stacking energy: -262.278 Base-Backbone interact. energy: -0.027 local terms energy: -280.089690 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -759.517259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.517259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.517259 (E_RNA) where: Base-Base interactions energy: -508.419 where: short stacking energy: -234.705 Base-Backbone interact. energy: -1.032 local terms energy: -250.066051 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -776.113172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.113172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.113172 (E_RNA) where: Base-Base interactions energy: -512.677 where: short stacking energy: -218.168 Base-Backbone interact. energy: -2.271 local terms energy: -261.165263 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -67.369 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -615.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.319786 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -192.133 Base-Backbone interact. energy: -0.134 local terms energy: -211.343742 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -590.760064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760064 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -183.125 Base-Backbone interact. energy: -0.609 local terms energy: -189.734706 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -524.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328202 (E_RNA) where: Base-Base interactions energy: -315.391 where: short stacking energy: -152.138 Base-Backbone interact. energy: -1.739 local terms energy: -207.198235 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -525.739569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.739569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739569 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -155.537 Base-Backbone interact. energy: -2.117 local terms energy: -181.839732 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -236.671956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.671956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.671956 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -70.007 Base-Backbone interact. energy: 0.667 local terms energy: -153.878334 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -26.141 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -913.911651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.911651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.911651 (E_RNA) where: Base-Base interactions energy: -627.317 where: short stacking energy: -258.735 Base-Backbone interact. energy: -1.342 local terms energy: -285.253463 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -852.546339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.546339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.546339 (E_RNA) where: Base-Base interactions energy: -589.442 where: short stacking energy: -270.780 Base-Backbone interact. energy: 1.637 local terms energy: -264.741976 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -834.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.114431 (E_RNA) where: Base-Base interactions energy: -569.540 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.565 local terms energy: -264.008789 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -67.916 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -765.912894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.912894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.912894 (E_RNA) where: Base-Base interactions energy: -517.399 where: short stacking energy: -220.528 Base-Backbone interact. energy: 0.095 local terms energy: -248.608819 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -718.084407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.084407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.084407 (E_RNA) where: Base-Base interactions energy: -480.130 where: short stacking energy: -215.775 Base-Backbone interact. energy: -3.343 local terms energy: -234.611919 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -623.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.552727 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -195.240 Base-Backbone interact. energy: -1.299 local terms energy: -210.013735 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -32.744 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -588.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690501 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -164.456 Base-Backbone interact. energy: -2.273 local terms energy: -193.619441 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -492.184716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.184716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184716 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.919 local terms energy: -189.194549 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -514.440879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440879 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.489 local terms energy: -183.402279 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -226.997982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.997982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.997982 (E_RNA) where: Base-Base interactions energy: -97.280 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.844 local terms energy: -128.874501 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: 13.101 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -906.715882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.715882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.715882 (E_RNA) where: Base-Base interactions energy: -633.764 where: short stacking energy: -278.189 Base-Backbone interact. energy: -1.536 local terms energy: -271.416184 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -79.865 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -848.082181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.082181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.082181 (E_RNA) where: Base-Base interactions energy: -574.106 where: short stacking energy: -250.146 Base-Backbone interact. energy: -0.594 local terms energy: -273.381398 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -37.150 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -832.634418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.634418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.634418 (E_RNA) where: Base-Base interactions energy: -573.126 where: short stacking energy: -251.552 Base-Backbone interact. energy: -1.174 local terms energy: -258.334302 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -769.095818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.095818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.095818 (E_RNA) where: Base-Base interactions energy: -508.966 where: short stacking energy: -235.232 Base-Backbone interact. energy: -1.321 local terms energy: -258.808191 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -67.068 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: 474 Temperature: 1.100000 Total energy: -732.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.219436 (E_RNA) where: Base-Base interactions energy: -492.861 where: short stacking energy: -241.514 Base-Backbone interact. energy: -0.077 local terms energy: -239.281487 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -64.115 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -644.318056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.318056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.318056 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -204.491 Base-Backbone interact. energy: -1.870 local terms energy: -215.928293 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -28.755 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -621.844696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.844696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.844696 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -175.965 Base-Backbone interact. energy: -1.024 local terms energy: -192.716416 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -484.040125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040125 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.484 local terms energy: -189.827235 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -505.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611391 (E_RNA) where: Base-Base interactions energy: -335.169 where: short stacking energy: -152.167 Base-Backbone interact. energy: 0.239 local terms energy: -170.682150 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -236.879468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879468 (E_RNA) where: Base-Base interactions energy: -87.307 where: short stacking energy: -59.602 Base-Backbone interact. energy: 1.337 local terms energy: -150.908714 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: 8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -919.329570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.329570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.329570 (E_RNA) where: Base-Base interactions energy: -633.746 where: short stacking energy: -271.741 Base-Backbone interact. energy: -0.415 local terms energy: -285.167836 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -881.045121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.045121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.045121 (E_RNA) where: Base-Base interactions energy: -596.690 where: short stacking energy: -253.665 Base-Backbone interact. energy: -2.816 local terms energy: -281.540047 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -826.160505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.160505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.160505 (E_RNA) where: Base-Base interactions energy: -551.160 where: short stacking energy: -250.082 Base-Backbone interact. energy: -0.581 local terms energy: -274.419738 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -76.880 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -746.526208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.526208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.526208 (E_RNA) where: Base-Base interactions energy: -505.691 where: short stacking energy: -205.162 Base-Backbone interact. energy: -0.197 local terms energy: -240.638289 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -749.673623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.673623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.673623 (E_RNA) where: Base-Base interactions energy: -499.178 where: short stacking energy: -228.492 Base-Backbone interact. energy: -0.343 local terms energy: -250.152473 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -61.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -692.583611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.583611 (E_RNA) where: Base-Base interactions energy: -458.051 where: short stacking energy: -206.487 Base-Backbone interact. energy: -1.700 local terms energy: -232.832370 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -640.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.426853 (E_RNA) where: Base-Base interactions energy: -450.397 where: short stacking energy: -181.834 Base-Backbone interact. energy: -0.521 local terms energy: -189.509656 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -22.955 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -522.835693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.835693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.835693 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -162.544 Base-Backbone interact. energy: -1.202 local terms energy: -173.881063 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -31.860 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -501.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.341508 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.951 local terms energy: -192.570653 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -253.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.267912 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -81.461 Base-Backbone interact. energy: 1.561 local terms energy: -132.648514 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -891.091885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.091885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.091885 (E_RNA) where: Base-Base interactions energy: -600.781 where: short stacking energy: -257.914 Base-Backbone interact. energy: 1.653 local terms energy: -291.963812 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -888.211766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.211766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.211766 (E_RNA) where: Base-Base interactions energy: -598.301 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.112 local terms energy: -289.797815 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -825.829526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.829526 (E_RNA) where: Base-Base interactions energy: -559.702 where: short stacking energy: -249.706 Base-Backbone interact. energy: -1.298 local terms energy: -264.829173 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -76.112 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: 476 Temperature: 1.050000 Total energy: -746.223281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.223281 (E_RNA) where: Base-Base interactions energy: -514.524 where: short stacking energy: -223.992 Base-Backbone interact. energy: -1.436 local terms energy: -230.262657 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -760.927245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.927245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.927245 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -242.901 Base-Backbone interact. energy: -0.228 local terms energy: -233.640862 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -681.481050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.481050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.481050 (E_RNA) where: Base-Base interactions energy: -466.639 where: short stacking energy: -214.290 Base-Backbone interact. energy: 0.865 local terms energy: -215.706771 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -58.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -573.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010419 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -160.553 Base-Backbone interact. energy: -3.914 local terms energy: -199.091848 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -604.993141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993141 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.387 local terms energy: -211.680408 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -473.762923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.762923 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.900 local terms energy: -181.242138 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -250.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.872751 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -91.299 Base-Backbone interact. energy: 1.289 local terms energy: -141.696643 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -3.043 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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -890.822495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.822495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.822495 (E_RNA) where: Base-Base interactions energy: -618.317 where: short stacking energy: -273.415 Base-Backbone interact. energy: -0.698 local terms energy: -271.806791 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -77.631 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -895.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.384599 (E_RNA) where: Base-Base interactions energy: -606.792 where: short stacking energy: -259.725 Base-Backbone interact. energy: -0.844 local terms energy: -287.748218 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -79.235 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -826.678491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.678491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.678491 (E_RNA) where: Base-Base interactions energy: -556.982 where: short stacking energy: -251.029 Base-Backbone interact. energy: -0.881 local terms energy: -268.815606 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -74.997 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -759.000165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.000165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.000165 (E_RNA) where: Base-Base interactions energy: -524.282 where: short stacking energy: -223.742 Base-Backbone interact. energy: 0.840 local terms energy: -235.558448 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -739.822845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.822845 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -238.708 Base-Backbone interact. energy: -0.803 local terms energy: -211.587269 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -692.511499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.511499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.511499 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -207.637 Base-Backbone interact. energy: -0.610 local terms energy: -232.492444 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -64.682 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -570.041835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041835 (E_RNA) where: Base-Base interactions energy: -356.143 where: short stacking energy: -182.545 Base-Backbone interact. energy: -0.751 local terms energy: -213.148084 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -626.859475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.859475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.859475 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -190.679 Base-Backbone interact. energy: -1.485 local terms energy: -190.613683 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -480.008188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.008188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.008188 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -137.329 Base-Backbone interact. energy: -1.346 local terms energy: -176.396323 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -241.564636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.564636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.564636 (E_RNA) where: Base-Base interactions energy: -94.230 where: short stacking energy: -91.791 Base-Backbone interact. energy: 0.324 local terms energy: -147.657844 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -923.174917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.174917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.174917 (E_RNA) where: Base-Base interactions energy: -621.250 where: short stacking energy: -270.595 Base-Backbone interact. energy: -0.982 local terms energy: -300.943076 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -82.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -861.248941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.248941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.248941 (E_RNA) where: Base-Base interactions energy: -582.230 where: short stacking energy: -252.999 Base-Backbone interact. energy: -0.177 local terms energy: -278.841906 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -76.235 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -825.720430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.720430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.720430 (E_RNA) where: Base-Base interactions energy: -570.881 where: short stacking energy: -260.015 Base-Backbone interact. energy: -0.004 local terms energy: -254.835443 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -77.784 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -751.422351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.422351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.422351 (E_RNA) where: Base-Base interactions energy: -505.918 where: short stacking energy: -230.705 Base-Backbone interact. energy: -1.891 local terms energy: -243.613668 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -30.015 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -752.642928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.642928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.642928 (E_RNA) where: Base-Base interactions energy: -523.348 where: short stacking energy: -222.181 Base-Backbone interact. energy: -1.325 local terms energy: -227.969993 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -664.113768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.113768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.113768 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -202.787 Base-Backbone interact. energy: 0.161 local terms energy: -229.278629 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -617.556511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.556511 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -175.570 Base-Backbone interact. energy: -3.433 local terms energy: -196.974844 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -556.003010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003010 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -162.884 Base-Backbone interact. energy: -1.411 local terms energy: -202.009694 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -433.485680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.485680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.485680 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.926 local terms energy: -163.995608 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -238.570630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.570630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.570630 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.347 local terms energy: -162.021032 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: 3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -903.396586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.396586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.396586 (E_RNA) where: Base-Base interactions energy: -620.991 where: short stacking energy: -271.465 Base-Backbone interact. energy: -2.129 local terms energy: -280.277464 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -852.165611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.165611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.165611 (E_RNA) where: Base-Base interactions energy: -584.270 where: short stacking energy: -271.435 Base-Backbone interact. energy: -0.814 local terms energy: -267.081567 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -76.366 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -843.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.619636 (E_RNA) where: Base-Base interactions energy: -592.130 where: short stacking energy: -253.978 Base-Backbone interact. energy: 1.929 local terms energy: -253.419400 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -78.310 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -747.713563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.713563 (E_RNA) where: Base-Base interactions energy: -503.139 where: short stacking energy: -230.650 Base-Backbone interact. energy: -0.436 local terms energy: -244.138691 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -743.773973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.773973 (E_RNA) where: Base-Base interactions energy: -491.867 where: short stacking energy: -224.085 Base-Backbone interact. energy: -0.549 local terms energy: -251.357607 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -28.923 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -677.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.667113 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -203.048 Base-Backbone interact. energy: -0.188 local terms energy: -229.685849 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -620.185303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.185303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.185303 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -188.450 Base-Backbone interact. energy: -1.632 local terms energy: -190.761652 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -556.807349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807349 (E_RNA) where: Base-Base interactions energy: -348.280 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.289 local terms energy: -208.238652 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -457.062414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.062414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.062414 (E_RNA) where: Base-Base interactions energy: -284.854 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.399 local terms energy: -171.809777 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -224.490568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490568 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -77.660 Base-Backbone interact. energy: 0.124 local terms energy: -122.696191 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -910.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.818493 (E_RNA) where: Base-Base interactions energy: -622.414 where: short stacking energy: -263.797 Base-Backbone interact. energy: -0.804 local terms energy: -287.600516 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -842.633040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.633040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.633040 (E_RNA) where: Base-Base interactions energy: -580.186 where: short stacking energy: -255.967 Base-Backbone interact. energy: -0.859 local terms energy: -261.587934 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -74.722 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -840.910561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.910561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.910561 (E_RNA) where: Base-Base interactions energy: -586.346 where: short stacking energy: -243.338 Base-Backbone interact. energy: -0.391 local terms energy: -254.173881 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -770.016678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.016678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.016678 (E_RNA) where: Base-Base interactions energy: -535.759 where: short stacking energy: -228.056 Base-Backbone interact. energy: -0.890 local terms energy: -233.368478 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -59.632 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -733.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.443833 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -230.312 Base-Backbone interact. energy: -1.091 local terms energy: -233.337774 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -60.632 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -643.269768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.269768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.269768 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -192.201 Base-Backbone interact. energy: -1.015 local terms energy: -211.516641 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -621.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530068 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -181.485 Base-Backbone interact. energy: -0.682 local terms energy: -196.724514 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -544.463495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463495 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -167.687 Base-Backbone interact. energy: -1.539 local terms energy: -193.125195 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -462.039458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.039458 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -133.921 Base-Backbone interact. energy: -1.104 local terms energy: -179.499685 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -258.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.130855 (E_RNA) where: Base-Base interactions energy: -111.604 where: short stacking energy: -81.852 Base-Backbone interact. energy: 0.299 local terms energy: -146.824885 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -9.933 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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -908.769233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.769233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.769233 (E_RNA) where: Base-Base interactions energy: -642.347 where: short stacking energy: -272.844 Base-Backbone interact. energy: -0.976 local terms energy: -265.445723 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -865.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.092099 (E_RNA) where: Base-Base interactions energy: -589.353 where: short stacking energy: -248.534 Base-Backbone interact. energy: -0.249 local terms energy: -275.489905 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -27.878 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -816.753562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.753562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.753562 (E_RNA) where: Base-Base interactions energy: -543.928 where: short stacking energy: -245.326 Base-Backbone interact. energy: -0.542 local terms energy: -272.283506 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -768.722278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.722278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.722278 (E_RNA) where: Base-Base interactions energy: -523.164 where: short stacking energy: -240.411 Base-Backbone interact. energy: -1.233 local terms energy: -244.324569 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -67.813 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: 481 Temperature: 1.100000 Total energy: -719.871639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.871639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.871639 (E_RNA) where: Base-Base interactions energy: -486.880 where: short stacking energy: -220.469 Base-Backbone interact. energy: 0.739 local terms energy: -233.730725 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -650.828374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.828374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.828374 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -181.854 Base-Backbone interact. energy: -0.300 local terms energy: -212.415220 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -614.820095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.820095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.820095 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -192.545 Base-Backbone interact. energy: -0.785 local terms energy: -208.682190 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -50.484 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: -517.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051729 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -160.793 Base-Backbone interact. energy: -1.909 local terms energy: -182.285848 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -37.512 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: 481 Temperature: 1.300000 Total energy: -536.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.177833 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -168.277 Base-Backbone interact. energy: 0.266 local terms energy: -186.708389 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -231.857009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.857009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.857009 (E_RNA) where: Base-Base interactions energy: -79.170 where: short stacking energy: -60.142 Base-Backbone interact. energy: 1.433 local terms energy: -154.119856 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -902.765838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.765838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.765838 (E_RNA) where: Base-Base interactions energy: -625.198 where: short stacking energy: -259.281 Base-Backbone interact. energy: -0.864 local terms energy: -276.703233 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -73.980 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -860.842348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.842348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.842348 (E_RNA) where: Base-Base interactions energy: -587.774 where: short stacking energy: -249.106 Base-Backbone interact. energy: -0.709 local terms energy: -272.358624 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -809.615152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.615152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.615152 (E_RNA) where: Base-Base interactions energy: -563.015 where: short stacking energy: -241.601 Base-Backbone interact. energy: -0.741 local terms energy: -245.858877 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -791.493285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.493285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.493285 (E_RNA) where: Base-Base interactions energy: -550.717 where: short stacking energy: -247.036 Base-Backbone interact. energy: -0.704 local terms energy: -240.072028 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -741.787761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.787761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.787761 (E_RNA) where: Base-Base interactions energy: -513.673 where: short stacking energy: -222.953 Base-Backbone interact. energy: 0.317 local terms energy: -228.432230 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -655.731366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.731366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.731366 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -186.044 Base-Backbone interact. energy: -3.516 local terms energy: -213.066848 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -609.730351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.730351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730351 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -168.964 Base-Backbone interact. energy: -1.327 local terms energy: -218.769373 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -493.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.854194 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -135.877 Base-Backbone interact. energy: 3.864 local terms energy: -186.220642 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -531.678990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.678990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678990 (E_RNA) where: Base-Base interactions energy: -336.062 where: short stacking energy: -162.362 Base-Backbone interact. energy: -1.586 local terms energy: -194.030287 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -264.374145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.374145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.374145 (E_RNA) where: Base-Base interactions energy: -112.589 where: short stacking energy: -65.577 Base-Backbone interact. energy: -1.445 local terms energy: -150.339898 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -904.937292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.937292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.937292 (E_RNA) where: Base-Base interactions energy: -633.896 where: short stacking energy: -264.973 Base-Backbone interact. energy: -3.354 local terms energy: -267.687318 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -72.097 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -871.031195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.031195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.031195 (E_RNA) where: Base-Base interactions energy: -595.558 where: short stacking energy: -262.743 Base-Backbone interact. energy: -1.387 local terms energy: -274.085533 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -76.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -821.291441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.291441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.291441 (E_RNA) where: Base-Base interactions energy: -569.163 where: short stacking energy: -266.780 Base-Backbone interact. energy: -0.215 local terms energy: -251.913916 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -808.299715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.299715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.299715 (E_RNA) where: Base-Base interactions energy: -555.654 where: short stacking energy: -249.954 Base-Backbone interact. energy: -3.491 local terms energy: -249.155084 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -68.252 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -747.146322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.146322 (E_RNA) where: Base-Base interactions energy: -510.976 where: short stacking energy: -224.230 Base-Backbone interact. energy: -0.932 local terms energy: -235.238352 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -709.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.227864 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -192.101 Base-Backbone interact. energy: -2.327 local terms energy: -239.782511 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -601.199369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199369 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -202.204 Base-Backbone interact. energy: 1.487 local terms energy: -198.559520 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -42.834 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -545.664262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664262 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -156.299 Base-Backbone interact. energy: 1.806 local terms energy: -215.199103 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -544.683999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683999 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.648 local terms energy: -171.647238 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -215.582150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.582150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582150 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -63.776 Base-Backbone interact. energy: -1.725 local terms energy: -121.316557 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: 4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -917.551254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.551254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.551254 (E_RNA) where: Base-Base interactions energy: -631.084 where: short stacking energy: -267.738 Base-Backbone interact. energy: -3.786 local terms energy: -282.681132 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -846.693834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.693834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.693834 (E_RNA) where: Base-Base interactions energy: -579.936 where: short stacking energy: -254.422 Base-Backbone interact. energy: -1.246 local terms energy: -265.511836 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -76.388 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -842.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.539483 (E_RNA) where: Base-Base interactions energy: -545.124 where: short stacking energy: -254.533 Base-Backbone interact. energy: -0.081 local terms energy: -297.335138 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -77.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -813.403324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.403324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.403324 (E_RNA) where: Base-Base interactions energy: -565.010 where: short stacking energy: -235.657 Base-Backbone interact. energy: -1.453 local terms energy: -246.940320 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -70.202 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -751.325014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.325014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.325014 (E_RNA) where: Base-Base interactions energy: -529.481 where: short stacking energy: -230.980 Base-Backbone interact. energy: -0.310 local terms energy: -221.533912 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -62.947 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -646.436485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.436485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.436485 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -195.746 Base-Backbone interact. energy: -2.013 local terms energy: -212.973119 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -609.595863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.595863 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -187.769 Base-Backbone interact. energy: 1.220 local terms energy: -213.503760 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -32.553 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -568.367282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367282 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -166.772 Base-Backbone interact. energy: 0.742 local terms energy: -190.693697 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -558.421900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421900 (E_RNA) where: Base-Base interactions energy: -363.570 where: short stacking energy: -157.956 Base-Backbone interact. energy: -1.213 local terms energy: -193.638796 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -236.270827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.270827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.270827 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -75.057 Base-Backbone interact. energy: 4.435 local terms energy: -157.952160 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -907.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.317678 (E_RNA) where: Base-Base interactions energy: -636.219 where: short stacking energy: -273.753 Base-Backbone interact. energy: -1.486 local terms energy: -269.612044 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -76.461 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -855.521883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.521883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.521883 (E_RNA) where: Base-Base interactions energy: -574.088 where: short stacking energy: -264.189 Base-Backbone interact. energy: -1.911 local terms energy: -279.523378 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -37.363 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -862.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.089389 (E_RNA) where: Base-Base interactions energy: -587.353 where: short stacking energy: -242.921 Base-Backbone interact. energy: -2.252 local terms energy: -272.484478 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -77.132 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -822.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.316743 (E_RNA) where: Base-Base interactions energy: -559.608 where: short stacking energy: -246.201 Base-Backbone interact. energy: -0.281 local terms energy: -262.427849 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -733.964978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.964978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.964978 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -202.525 Base-Backbone interact. energy: -0.698 local terms energy: -245.374059 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -647.781407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.781407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.781407 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -194.530 Base-Backbone interact. energy: -1.822 local terms energy: -221.737070 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -593.468003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468003 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -179.385 Base-Backbone interact. energy: -1.474 local terms energy: -202.244578 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -568.044894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044894 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -158.975 Base-Backbone interact. energy: -1.896 local terms energy: -204.165564 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -547.858456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858456 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -165.904 Base-Backbone interact. energy: -1.603 local terms energy: -187.450229 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -30.907 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -221.481327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.481327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.481327 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -70.272 Base-Backbone interact. energy: 1.264 local terms energy: -151.461808 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -924.218472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.218472 (E_RNA) where: Base-Base interactions energy: -632.684 where: short stacking energy: -290.576 Base-Backbone interact. energy: -1.394 local terms energy: -290.140357 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -840.503129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.503129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.503129 (E_RNA) where: Base-Base interactions energy: -557.237 where: short stacking energy: -245.591 Base-Backbone interact. energy: -1.151 local terms energy: -282.115411 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -865.852586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.852586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.852586 (E_RNA) where: Base-Base interactions energy: -598.812 where: short stacking energy: -256.430 Base-Backbone interact. energy: -2.654 local terms energy: -264.385879 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -78.837 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: 486 Temperature: 1.050000 Total energy: -842.070196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.070196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.070196 (E_RNA) where: Base-Base interactions energy: -568.557 where: short stacking energy: -255.332 Base-Backbone interact. energy: 0.558 local terms energy: -274.071630 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -733.291489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.291489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.291489 (E_RNA) where: Base-Base interactions energy: -499.275 where: short stacking energy: -231.449 Base-Backbone interact. energy: 0.006 local terms energy: -234.022685 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -635.733824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.733824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.733824 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -172.371 Base-Backbone interact. energy: -3.335 local terms energy: -187.853633 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -21.309 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -532.447899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447899 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -162.889 Base-Backbone interact. energy: 1.227 local terms energy: -185.926584 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -572.262830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262830 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -163.862 Base-Backbone interact. energy: -3.023 local terms energy: -205.229695 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -443.693083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.693083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.693083 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -137.765 Base-Backbone interact. energy: 1.687 local terms energy: -173.126625 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -261.750823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750823 (E_RNA) where: Base-Base interactions energy: -115.471 where: short stacking energy: -72.300 Base-Backbone interact. energy: -1.800 local terms energy: -144.479499 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: 1.632 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -941.726008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.726008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.726008 (E_RNA) where: Base-Base interactions energy: -645.148 where: short stacking energy: -276.140 Base-Backbone interact. energy: -2.046 local terms energy: -294.532271 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -84.157 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -874.210649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.210649 (E_RNA) where: Base-Base interactions energy: -600.017 where: short stacking energy: -257.752 Base-Backbone interact. energy: -1.376 local terms energy: -272.817899 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -829.618832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.618832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.618832 (E_RNA) where: Base-Base interactions energy: -577.539 where: short stacking energy: -253.643 Base-Backbone interact. energy: -1.252 local terms energy: -250.827836 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -36.186 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -844.299655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.299655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.299655 (E_RNA) where: Base-Base interactions energy: -573.769 where: short stacking energy: -252.669 Base-Backbone interact. energy: 1.222 local terms energy: -271.753109 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -73.519 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -767.162129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.162129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.162129 (E_RNA) where: Base-Base interactions energy: -523.329 where: short stacking energy: -224.786 Base-Backbone interact. energy: -1.034 local terms energy: -242.799430 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -58.513 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: 487 Temperature: 1.150000 Total energy: -643.151331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.151331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.151331 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -204.442 Base-Backbone interact. energy: -0.523 local terms energy: -213.433200 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -56.526 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -576.741685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741685 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.900 local terms energy: -197.026037 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -573.949177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.949177 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.698 local terms energy: -210.867601 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -474.485409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485409 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.235 local terms energy: -210.407104 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -37.118 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: 487 Temperature: 1.350000 Total energy: -262.298435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.298435 (E_RNA) where: Base-Base interactions energy: -103.702 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.095 local terms energy: -158.502070 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -1.343 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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -934.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.384356 (E_RNA) where: Base-Base interactions energy: -657.623 where: short stacking energy: -273.609 Base-Backbone interact. energy: -0.238 local terms energy: -276.523185 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -76.873 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -863.442688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.442688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.442688 (E_RNA) where: Base-Base interactions energy: -584.078 where: short stacking energy: -261.128 Base-Backbone interact. energy: 0.390 local terms energy: -279.754865 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -73.321 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -819.699557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.699557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.699557 (E_RNA) where: Base-Base interactions energy: -557.462 where: short stacking energy: -226.991 Base-Backbone interact. energy: -0.703 local terms energy: -261.534466 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -779.445417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.445417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.445417 (E_RNA) where: Base-Base interactions energy: -533.850 where: short stacking energy: -224.569 Base-Backbone interact. energy: -0.443 local terms energy: -245.151866 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -60.776 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -764.660201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.660201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.660201 (E_RNA) where: Base-Base interactions energy: -526.268 where: short stacking energy: -227.232 Base-Backbone interact. energy: -1.475 local terms energy: -236.917250 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -673.285478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.285478 (E_RNA) where: Base-Base interactions energy: -454.167 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.141 local terms energy: -218.978184 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -55.486 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -573.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060217 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.635 local terms energy: -200.280311 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -30.731 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -577.774575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774575 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -177.142 Base-Backbone interact. energy: 0.248 local terms energy: -202.032037 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -26.629 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -460.581007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.581007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.581007 (E_RNA) where: Base-Base interactions energy: -273.252 where: short stacking energy: -129.798 Base-Backbone interact. energy: -1.414 local terms energy: -185.915266 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -31.202 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -263.319347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.319347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.319347 (E_RNA) where: Base-Base interactions energy: -131.805 where: short stacking energy: -73.599 Base-Backbone interact. energy: -2.119 local terms energy: -129.395069 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: 8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -913.162015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.162015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.162015 (E_RNA) where: Base-Base interactions energy: -629.891 where: short stacking energy: -264.466 Base-Backbone interact. energy: -0.733 local terms energy: -282.538739 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -875.138434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.138434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.138434 (E_RNA) where: Base-Base interactions energy: -592.152 where: short stacking energy: -259.379 Base-Backbone interact. energy: -1.484 local terms energy: -281.502491 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -77.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -855.078947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.078947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.078947 (E_RNA) where: Base-Base interactions energy: -584.927 where: short stacking energy: -270.516 Base-Backbone interact. energy: -0.755 local terms energy: -269.396208 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -80.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -806.678412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.678412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.678412 (E_RNA) where: Base-Base interactions energy: -558.419 where: short stacking energy: -230.467 Base-Backbone interact. energy: -2.208 local terms energy: -246.051251 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -757.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957449 (E_RNA) where: Base-Base interactions energy: -512.619 where: short stacking energy: -222.294 Base-Backbone interact. energy: -0.297 local terms energy: -245.041617 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -67.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -651.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.471369 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -195.481 Base-Backbone interact. energy: -1.335 local terms energy: -217.402972 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -43.932 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: 489 Temperature: 1.200000 Total energy: -585.146038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146038 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -188.349 Base-Backbone interact. energy: 0.553 local terms energy: -192.019925 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -566.656395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656395 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -146.845 Base-Backbone interact. energy: 1.472 local terms energy: -200.754051 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -442.812462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.812462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.812462 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -115.825 Base-Backbone interact. energy: -1.448 local terms energy: -171.617228 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -11.753 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: 489 Temperature: 1.350000 Total energy: -277.567134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.567134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.567134 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.166 local terms energy: -133.489075 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 6.564 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -906.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.398718 (E_RNA) where: Base-Base interactions energy: -611.498 where: short stacking energy: -271.920 Base-Backbone interact. energy: -1.067 local terms energy: -293.833773 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -81.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -871.950894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.950894 (E_RNA) where: Base-Base interactions energy: -596.607 where: short stacking energy: -252.216 Base-Backbone interact. energy: -1.970 local terms energy: -273.373421 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -845.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.904387 (E_RNA) where: Base-Base interactions energy: -589.885 where: short stacking energy: -258.076 Base-Backbone interact. energy: -0.167 local terms energy: -255.852120 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -67.811 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -808.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.131206 (E_RNA) where: Base-Base interactions energy: -546.490 where: short stacking energy: -228.992 Base-Backbone interact. energy: -1.928 local terms energy: -259.713953 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -79.458 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -763.187230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.187230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.187230 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -234.456 Base-Backbone interact. energy: -0.246 local terms energy: -265.245480 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -72.323 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -670.022924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.022924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.022924 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -184.635 Base-Backbone interact. energy: -0.385 local terms energy: -225.880018 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -590.113982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113982 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -176.036 Base-Backbone interact. energy: -1.546 local terms energy: -200.026507 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -34.322 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: 490 Temperature: 1.250000 Total energy: -578.515248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515248 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.845 local terms energy: -202.525605 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -40.776 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -447.906283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906283 (E_RNA) where: Base-Base interactions energy: -284.056 where: short stacking energy: -133.581 Base-Backbone interact. energy: 5.098 local terms energy: -168.948240 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -258.415965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.415965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.415965 (E_RNA) where: Base-Base interactions energy: -115.082 where: short stacking energy: -71.641 Base-Backbone interact. energy: -0.647 local terms energy: -142.687488 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -904.476656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.476656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.476656 (E_RNA) where: Base-Base interactions energy: -630.349 where: short stacking energy: -269.183 Base-Backbone interact. energy: -0.534 local terms energy: -273.593151 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -79.522 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -874.725350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.725350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.725350 (E_RNA) where: Base-Base interactions energy: -617.919 where: short stacking energy: -256.417 Base-Backbone interact. energy: -2.002 local terms energy: -254.804929 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -825.333879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.333879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.333879 (E_RNA) where: Base-Base interactions energy: -566.542 where: short stacking energy: -246.728 Base-Backbone interact. energy: -2.215 local terms energy: -256.576992 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -823.841632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.841632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.841632 (E_RNA) where: Base-Base interactions energy: -545.682 where: short stacking energy: -245.898 Base-Backbone interact. energy: -1.801 local terms energy: -276.358795 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -66.901 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -746.146079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.146079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146079 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -235.401 Base-Backbone interact. energy: 0.264 local terms energy: -238.512242 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -61.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -659.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.315938 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.018 local terms energy: -212.406440 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -46.392 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -652.915246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.915246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.915246 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -192.966 Base-Backbone interact. energy: -0.885 local terms energy: -213.872538 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -53.373 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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -560.879831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.879831 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -168.621 Base-Backbone interact. energy: -1.466 local terms energy: -190.209951 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -419.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.905317 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.051 local terms energy: -149.854379 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -246.717718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.717718 (E_RNA) where: Base-Base interactions energy: -94.999 where: short stacking energy: -80.451 Base-Backbone interact. energy: 0.347 local terms energy: -152.066186 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -897.742898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.742898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.742898 (E_RNA) where: Base-Base interactions energy: -625.835 where: short stacking energy: -251.891 Base-Backbone interact. energy: -2.639 local terms energy: -269.268607 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -883.040611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.040611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.040611 (E_RNA) where: Base-Base interactions energy: -603.724 where: short stacking energy: -274.870 Base-Backbone interact. energy: -0.442 local terms energy: -278.874008 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -75.473 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: 492 Temperature: 1.000000 Total energy: -827.800632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.800632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.800632 (E_RNA) where: Base-Base interactions energy: -565.014 where: short stacking energy: -232.865 Base-Backbone interact. energy: -2.259 local terms energy: -260.528028 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -69.922 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -786.540730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.540730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.540730 (E_RNA) where: Base-Base interactions energy: -544.689 where: short stacking energy: -220.488 Base-Backbone interact. energy: -0.526 local terms energy: -241.325668 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -731.131128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.131128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.131128 (E_RNA) where: Base-Base interactions energy: -501.621 where: short stacking energy: -222.572 Base-Backbone interact. energy: -0.530 local terms energy: -228.980223 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -58.167 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: 492 Temperature: 1.150000 Total energy: -642.541953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.541953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.541953 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -188.411 Base-Backbone interact. energy: -1.901 local terms energy: -209.799227 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -684.609931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.609931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.609931 (E_RNA) where: Base-Base interactions energy: -456.883 where: short stacking energy: -183.335 Base-Backbone interact. energy: -0.752 local terms energy: -226.975825 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -55.584 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -566.292831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292831 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -173.743 Base-Backbone interact. energy: 0.853 local terms energy: -189.553147 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -481.412789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.412789 (E_RNA) where: Base-Base interactions energy: -301.750 where: short stacking energy: -130.623 Base-Backbone interact. energy: -1.033 local terms energy: -178.629646 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -28.665 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -214.416000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.416000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.416000 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -69.587 Base-Backbone interact. energy: 2.946 local terms energy: -146.892319 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -901.220037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.220037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.220037 (E_RNA) where: Base-Base interactions energy: -634.854 where: short stacking energy: -259.725 Base-Backbone interact. energy: -1.824 local terms energy: -264.541487 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -868.996834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.996834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.996834 (E_RNA) where: Base-Base interactions energy: -595.385 where: short stacking energy: -253.724 Base-Backbone interact. energy: -0.910 local terms energy: -272.701366 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -76.523 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -843.748808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.748808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.748808 (E_RNA) where: Base-Base interactions energy: -582.280 where: short stacking energy: -239.998 Base-Backbone interact. energy: -2.238 local terms energy: -259.230782 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -819.229649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.229649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.229649 (E_RNA) where: Base-Base interactions energy: -575.565 where: short stacking energy: -229.528 Base-Backbone interact. energy: -1.311 local terms energy: -242.353571 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -52.095 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -756.569968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.569968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.569968 (E_RNA) where: Base-Base interactions energy: -510.853 where: short stacking energy: -241.358 Base-Backbone interact. energy: -0.662 local terms energy: -245.055140 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -675.023444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.023444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.023444 (E_RNA) where: Base-Base interactions energy: -465.130 where: short stacking energy: -217.855 Base-Backbone interact. energy: -0.147 local terms energy: -209.746554 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -50.457 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -623.922682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.922682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.922682 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.607 local terms energy: -212.980728 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -535.667469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667469 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -162.352 Base-Backbone interact. energy: 0.713 local terms energy: -192.229500 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -480.210758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210758 (E_RNA) where: Base-Base interactions energy: -289.073 where: short stacking energy: -119.205 Base-Backbone interact. energy: -1.434 local terms energy: -189.703855 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -237.730079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.730079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.730079 (E_RNA) where: Base-Base interactions energy: -88.027 where: short stacking energy: -73.147 Base-Backbone interact. energy: 1.632 local terms energy: -151.335207 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -907.207689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.207689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.207689 (E_RNA) where: Base-Base interactions energy: -618.144 where: short stacking energy: -276.606 Base-Backbone interact. energy: -1.671 local terms energy: -287.392684 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -894.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.742999 (E_RNA) where: Base-Base interactions energy: -637.621 where: short stacking energy: -257.670 Base-Backbone interact. energy: -0.458 local terms energy: -256.663429 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -75.494 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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -837.225421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.225421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.225421 (E_RNA) where: Base-Base interactions energy: -574.921 where: short stacking energy: -244.463 Base-Backbone interact. energy: -1.003 local terms energy: -261.302127 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -37.499 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -820.079886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.079886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.079886 (E_RNA) where: Base-Base interactions energy: -557.018 where: short stacking energy: -241.271 Base-Backbone interact. energy: -3.020 local terms energy: -260.041608 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -741.570532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.570532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.570532 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -216.243 Base-Backbone interact. energy: -0.478 local terms energy: -233.921425 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -36.721 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -670.816151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.816151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.816151 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -199.254 Base-Backbone interact. energy: -1.252 local terms energy: -227.722914 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -59.203 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: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -636.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.099121 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -183.916 Base-Backbone interact. energy: -1.976 local terms energy: -193.799770 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -543.207680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207680 (E_RNA) where: Base-Base interactions energy: -355.328 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.627 local terms energy: -187.251962 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -475.050106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.050106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.050106 (E_RNA) where: Base-Base interactions energy: -299.840 where: short stacking energy: -141.697 Base-Backbone interact. energy: 2.310 local terms energy: -177.519493 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -237.331833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.331833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.331833 (E_RNA) where: Base-Base interactions energy: -90.255 where: short stacking energy: -84.549 Base-Backbone interact. energy: 1.556 local terms energy: -148.632515 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -4.885 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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -902.988792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.988792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.988792 (E_RNA) where: Base-Base interactions energy: -621.420 where: short stacking energy: -269.216 Base-Backbone interact. energy: 1.280 local terms energy: -282.849426 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -876.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.636196 (E_RNA) where: Base-Base interactions energy: -604.943 where: short stacking energy: -249.150 Base-Backbone interact. energy: -0.992 local terms energy: -270.701337 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -77.681 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: 495 Temperature: 1.000000 Total energy: -843.377150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.377150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.377150 (E_RNA) where: Base-Base interactions energy: -561.384 where: short stacking energy: -252.165 Base-Backbone interact. energy: -0.954 local terms energy: -281.039671 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -76.556 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: 495 Temperature: 1.050000 Total energy: -808.174440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.174440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.174440 (E_RNA) where: Base-Base interactions energy: -544.551 where: short stacking energy: -245.794 Base-Backbone interact. energy: 1.958 local terms energy: -265.581890 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -67.026 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -764.468889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.468889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.468889 (E_RNA) where: Base-Base interactions energy: -536.411 where: short stacking energy: -229.599 Base-Backbone interact. energy: -0.738 local terms energy: -227.319808 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -29.684 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -647.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.573334 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -185.315 Base-Backbone interact. energy: -1.693 local terms energy: -229.900855 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -625.668195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.668195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.668195 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.588 local terms energy: -204.188718 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -539.509986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509986 (E_RNA) where: Base-Base interactions energy: -360.048 where: short stacking energy: -172.837 Base-Backbone interact. energy: -2.069 local terms energy: -177.392360 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -30.435 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: 495 Temperature: 1.300000 Total energy: -465.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183679 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.153 local terms energy: -182.348529 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -239.343490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.343490 (E_RNA) where: Base-Base interactions energy: -101.675 where: short stacking energy: -68.801 Base-Backbone interact. energy: 0.653 local terms energy: -138.321681 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -895.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.667160 (E_RNA) where: Base-Base interactions energy: -622.118 where: short stacking energy: -263.929 Base-Backbone interact. energy: -2.696 local terms energy: -270.852810 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -889.846344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.846344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.846344 (E_RNA) where: Base-Base interactions energy: -608.049 where: short stacking energy: -247.590 Base-Backbone interact. energy: -1.600 local terms energy: -280.198143 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -79.985 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -831.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.097356 (E_RNA) where: Base-Base interactions energy: -570.724 where: short stacking energy: -227.185 Base-Backbone interact. energy: -1.593 local terms energy: -258.779886 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -66.274 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -803.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.599507 (E_RNA) where: Base-Base interactions energy: -558.269 where: short stacking energy: -246.438 Base-Backbone interact. energy: -2.045 local terms energy: -243.285038 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -769.414836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.414836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.414836 (E_RNA) where: Base-Base interactions energy: -523.368 where: short stacking energy: -225.321 Base-Backbone interact. energy: -0.263 local terms energy: -245.783653 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -628.312513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.312513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312513 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -190.173 Base-Backbone interact. energy: -0.920 local terms energy: -232.572715 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -557.481393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481393 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.028 local terms energy: -208.190628 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -571.573151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573151 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -174.188 Base-Backbone interact. energy: 1.598 local terms energy: -187.499674 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -33.584 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: 496 Temperature: 1.300000 Total energy: -471.530075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530075 (E_RNA) where: Base-Base interactions energy: -290.257 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.833 local terms energy: -180.439309 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -225.208380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.208380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.208380 (E_RNA) where: Base-Base interactions energy: -107.472 where: short stacking energy: -78.963 Base-Backbone interact. energy: -2.516 local terms energy: -115.219709 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: 10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -876.428829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.428829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.428829 (E_RNA) where: Base-Base interactions energy: -589.166 where: short stacking energy: -245.337 Base-Backbone interact. energy: -1.856 local terms energy: -285.407317 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -71.769 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -893.891975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.891975 (E_RNA) where: Base-Base interactions energy: -617.803 where: short stacking energy: -253.892 Base-Backbone interact. energy: 1.061 local terms energy: -277.149521 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -85.126 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -847.559603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.559603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.559603 (E_RNA) where: Base-Base interactions energy: -583.530 where: short stacking energy: -252.097 Base-Backbone interact. energy: -1.297 local terms energy: -262.733212 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -803.096354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.096354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.096354 (E_RNA) where: Base-Base interactions energy: -554.922 where: short stacking energy: -257.856 Base-Backbone interact. energy: -2.704 local terms energy: -245.470000 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -732.583006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.583006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.583006 (E_RNA) where: Base-Base interactions energy: -504.810 where: short stacking energy: -213.302 Base-Backbone interact. energy: -1.387 local terms energy: -226.386389 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -605.285468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285468 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -187.606 Base-Backbone interact. energy: -0.835 local terms energy: -206.674418 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -48.620 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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -602.388092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388092 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -171.299 Base-Backbone interact. energy: 0.674 local terms energy: -186.807077 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -561.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503391 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -179.963 Base-Backbone interact. energy: -1.358 local terms energy: -181.597813 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -40.355 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -460.941298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.941298 (E_RNA) where: Base-Base interactions energy: -277.457 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.734 local terms energy: -182.750429 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -33.662 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: 497 Temperature: 1.350000 Total energy: -224.210254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.210254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210254 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -63.626 Base-Backbone interact. energy: 0.967 local terms energy: -141.548362 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: 1.136 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -887.287691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.287691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.287691 (E_RNA) where: Base-Base interactions energy: -612.003 where: short stacking energy: -267.821 Base-Backbone interact. energy: -2.593 local terms energy: -272.691988 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -44.321 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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -897.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.449948 (E_RNA) where: Base-Base interactions energy: -608.814 where: short stacking energy: -270.244 Base-Backbone interact. energy: -1.951 local terms energy: -286.684482 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -84.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -836.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.367306 (E_RNA) where: Base-Base interactions energy: -572.789 where: short stacking energy: -243.301 Base-Backbone interact. energy: 0.744 local terms energy: -264.322571 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -799.548274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.548274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.548274 (E_RNA) where: Base-Base interactions energy: -548.374 where: short stacking energy: -236.048 Base-Backbone interact. energy: -0.062 local terms energy: -251.113201 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -62.401 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -770.689858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.689858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.689858 (E_RNA) where: Base-Base interactions energy: -524.541 where: short stacking energy: -225.865 Base-Backbone interact. energy: 1.265 local terms energy: -247.413211 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -61.334 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -637.366527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.366527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.366527 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -175.306 Base-Backbone interact. energy: -1.969 local terms energy: -225.161582 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -628.864731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.864731 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -185.178 Base-Backbone interact. energy: 0.455 local terms energy: -226.352147 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -533.993765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993765 (E_RNA) where: Base-Base interactions energy: -341.909 where: short stacking energy: -164.679 Base-Backbone interact. energy: -1.149 local terms energy: -190.935784 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -428.539383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.539383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.539383 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.579 local terms energy: -175.384968 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -248.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.145988 (E_RNA) where: Base-Base interactions energy: -115.496 where: short stacking energy: -80.994 Base-Backbone interact. energy: 3.074 local terms energy: -135.724641 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: 11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -884.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.324504 (E_RNA) where: Base-Base interactions energy: -598.260 where: short stacking energy: -265.895 Base-Backbone interact. energy: -1.444 local terms energy: -284.619965 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -82.210 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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -880.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.659200 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -263.470 Base-Backbone interact. energy: -0.729 local terms energy: -272.817308 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -40.478 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: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -830.156158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.156158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.156158 (E_RNA) where: Base-Base interactions energy: -574.403 where: short stacking energy: -249.321 Base-Backbone interact. energy: -0.807 local terms energy: -254.945895 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -68.700 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -809.086932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.086932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.086932 (E_RNA) where: Base-Base interactions energy: -561.070 where: short stacking energy: -236.212 Base-Backbone interact. energy: -1.820 local terms energy: -246.197277 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -72.362 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: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -744.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.687177 (E_RNA) where: Base-Base interactions energy: -497.728 where: short stacking energy: -211.000 Base-Backbone interact. energy: -1.858 local terms energy: -245.101547 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -66.458 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -618.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.793733 (E_RNA) where: Base-Base interactions energy: -398.777 where: short stacking energy: -169.314 Base-Backbone interact. energy: -1.678 local terms energy: -218.338562 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -35.284 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: 499 Temperature: 1.200000 Total energy: -621.402860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.402860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.402860 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -189.174 Base-Backbone interact. energy: -1.596 local terms energy: -222.575734 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -49.066 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: 499 Temperature: 1.250000 Total energy: -510.264148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264148 (E_RNA) where: Base-Base interactions energy: -332.402 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.283 local terms energy: -177.578935 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -434.595112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.595112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595112 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.642 local terms energy: -176.592469 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -18.840 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -252.100855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.100855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.100855 (E_RNA) where: Base-Base interactions energy: -106.905 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.870 local terms energy: -144.325877 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -920.481295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.481295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.481295 (E_RNA) where: Base-Base interactions energy: -639.259 where: short stacking energy: -282.120 Base-Backbone interact. energy: -1.316 local terms energy: -279.906661 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -75.807 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -853.884510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.884510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.884510 (E_RNA) where: Base-Base interactions energy: -574.512 where: short stacking energy: -253.617 Base-Backbone interact. energy: -1.019 local terms energy: -278.353751 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -80.446 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -833.957552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.957552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.957552 (E_RNA) where: Base-Base interactions energy: -571.127 where: short stacking energy: -243.455 Base-Backbone interact. energy: -4.019 local terms energy: -258.811672 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -69.963 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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -812.358164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.358164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.358164 (E_RNA) where: Base-Base interactions energy: -554.653 where: short stacking energy: -246.955 Base-Backbone interact. energy: -0.381 local terms energy: -257.323929 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -731.658707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.658707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.658707 (E_RNA) where: Base-Base interactions energy: -491.734 where: short stacking energy: -216.575 Base-Backbone interact. energy: -0.235 local terms energy: -239.688843 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -62.402 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -625.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.588287 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -176.662 Base-Backbone interact. energy: -1.861 local terms energy: -204.922037 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -595.286916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286916 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.536 local terms energy: -203.877455 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -532.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824480 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -156.184 Base-Backbone interact. energy: -1.063 local terms energy: -203.713273 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -30.678 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: 500 Temperature: 1.300000 Total energy: -434.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.160557 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -121.360 Base-Backbone interact. energy: -1.132 local terms energy: -181.539768 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -222.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.028838 (E_RNA) where: Base-Base interactions energy: -76.471 where: short stacking energy: -75.947 Base-Backbone interact. energy: 1.306 local terms energy: -146.863955 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 4.129 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: 501 Temperature: 0.900000 Total energy: -917.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.613696 (E_RNA) where: Base-Base interactions energy: -648.877 where: short stacking energy: -267.606 Base-Backbone interact. energy: -2.002 local terms energy: -266.733713 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -74.765 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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -835.259494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.259494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.259494 (E_RNA) where: Base-Base interactions energy: -567.875 where: short stacking energy: -234.384 Base-Backbone interact. energy: -2.937 local terms energy: -264.446916 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -818.484126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.484126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.484126 (E_RNA) where: Base-Base interactions energy: -567.934 where: short stacking energy: -242.755 Base-Backbone interact. energy: -1.243 local terms energy: -249.306273 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -65.887 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -817.369939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.369939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.369939 (E_RNA) where: Base-Base interactions energy: -553.975 where: short stacking energy: -236.298 Base-Backbone interact. energy: -0.684 local terms energy: -262.711461 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -70.556 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -737.708240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.708240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.708240 (E_RNA) where: Base-Base interactions energy: -482.666 where: short stacking energy: -198.628 Base-Backbone interact. energy: -1.546 local terms energy: -253.495413 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -665.811981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.811981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.811981 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -190.438 Base-Backbone interact. energy: -1.608 local terms energy: -230.607519 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -582.628169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628169 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.467 local terms energy: -201.870120 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -500.604804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.604804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.604804 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -156.641 Base-Backbone interact. energy: 1.807 local terms energy: -170.726957 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -13.907 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -439.842589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.842589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.842589 (E_RNA) where: Base-Base interactions energy: -257.223 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.564 local terms energy: -182.055984 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -213.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919782 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -55.952 Base-Backbone interact. energy: 0.468 local terms energy: -145.198081 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: 9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 60817595 moves confirmed later: 70456123 all moves confirmed: 131273718 percent of confirmed moves: 16.409215 current total energy: -830.220101 recalc. total energy: -830.220101 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 41487263 moves confirmed later: 45494514 all moves confirmed: 86981777 percent of confirmed moves: 10.872722 current total energy: -786.855932 recalc. total energy: -786.855932 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 55959893 moves confirmed later: 64236425 all moves confirmed: 120196318 percent of confirmed moves: 15.024540 current total energy: -762.079487 recalc. total energy: -762.079487 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 45085720 moves confirmed later: 50048671 all moves confirmed: 95134391 percent of confirmed moves: 11.891799 current total energy: -761.066048 recalc. total energy: -761.066048 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 39282494 moves confirmed later: 42542887 all moves confirmed: 81825381 percent of confirmed moves: 10.228173 current total energy: -688.095594 recalc. total energy: -688.095594 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 51681688 moves confirmed later: 58590847 all moves confirmed: 110272535 percent of confirmed moves: 13.784067 current total energy: -551.587507 recalc. total energy: -551.587507 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 78658149 moves confirmed later: 93786249 all moves confirmed: 172444398 percent of confirmed moves: 21.555550 current total energy: -522.066539 recalc. total energy: -522.066539 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 71318842 moves confirmed later: 84419444 all moves confirmed: 155738286 percent of confirmed moves: 19.467286 current total energy: -416.178509 recalc. total energy: -416.178509 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58093539 moves confirmed later: 67186335 all moves confirmed: 125279874 percent of confirmed moves: 15.659984 current total energy: -340.847875 recalc. total energy: -340.847875 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 72068470 moves confirmed later: 84996439 all moves confirmed: 157064909 percent of confirmed moves: 19.633114 current total energy: -138.999523 recalc. total energy: -138.999523 out arg RESULTS//1/WT_G17frag-cc00a0f7_01 Time of doing 8000000 iterations: 19127.243 seconds